440-58-4 (3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid,3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic Acid)

CAS号:
440-58-4
中文名称:
3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid
英文名称:
3-acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic Acid
分子式:
C12H11I3N2O4
分子量:
627.940160036087

3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid(440-58-4)名称与标识符

名称

英文别名:
3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid;3-Acetamidoheptanon-(2);3-Acetylaminomethyl-5-acetylamino-2,4,6-trijod-benzoesaeure;5-Acetylamino-3-acetylaminomethyl-2,4,6-triiod-benzoesaeure;AK118864;3-acetylamino-heptan-2-one;N-(1-Acetyl-pentyl)-acetamid;3-acetamidoheptan-2-one;3-Acetylaminomethyl-5-acetylamino-2,4,6-triiodo-benzoesaeure;3-Acetylamino-heptan-2-on;KB-258131;FT-0686170;IODAMIDE;ametriodinic acid;Iodamidum [INN-Latin];SH-926;KBioGR_001276;BRN 2175358;Uromiro;UNII-4RII332O0R;HMS2092K10;3-(acetylamino)-5-[(acetylamino)methyl]-2,4,6-triiodobenzoic acid;Spectrum2_001070;alpha,5-Diacetamido-2,4,6-triiodo-m-toluic acid;SR-05000001565-1;NCGC00094851-01;CCG-39027;Spectrum4_000798;Spectrum_001074;Iodamide (radiopaque substance);IODAMIDE [INN];Iodamidum;CHEBI:31703;VVDGWALACJEJKG-UHFFFAOYSA-N;NS00006057;B-4130;SBI-0051607.P002;D01376;Uromiron;DTXSID1023150;KBioSS_001554;Spectrum3_000613;Urombrine;IODAMIDE [WHO-DD];Iodamide;Jodomiron 380; SH 926; Urombrine; Uromiro; Uromiron;KBio2_001554;Ametriiodinic acid;Iodamide [USAN];Tox21_111346_1;BSPBio_002146;3-Acetamido-5-acetamidomethyl-2,4,6-triiodobenzoic acid;KBio3_001646;DB08948;Iodamide [USAN:INN:BAN:JAN];CAS-440-58-4;Jodamidum;Q3801333;EINECS 207-125-1;Jodomiron (TN);IODAMIDE [MART.];NCGC00094851-05;Jodomiron;m-Toluic acid, alpha-5-diacetamido-2,4,6-triiodo-;KBio2_006690;SCHEMBL37885;SPBio_001060;Iodamide (JAN/USAN/INN);SPECTRUM1500772;Iodamida;Ametriiodic acid;Jodomiron 380;.ALPHA.,5-DIACETAMIDO-2,4,6-TRIIODO-M-TOLUIC ACID;440-58-4;Tox21_111346;CHEMBL1201239;B 4130;HMS1921I04;NCGC00094851-02;SR-05000001565;Iodamida [INN-Spanish];NSC757423;SH 926;3-Acetylaminomethyl-5-acetylamino-2,4,6-triiodobenzoic acid;3-(Acetylamino)-5-((acetylamino)methyl)-2,4,6-triiodobenzoic acid;IODAMIDE [MI];Pharmakon1600-01500772;NCGC00094851-03;KBio2_004122;4RII332O0R;IODAMIDE [JAN];AB00052175_02;Benzoic acid, 3-(acetylamino)-5-((acetylamino)methyl)-2,4,6-triiodo-;AKOS040752085;Spectrum5_001597;DTXCID003150;

标识符

InChIKey:
VVDGWALACJEJKG-UHFFFAOYSA-N
Inchi:
1S/C12H11I3N2O4/c1-4(18)16-3-6-8(13)7(12(20)21)10(15)11(9(6)14)17-5(2)19/h3H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
SMILES:
IC1C(=C(C(C(=O)O)=C(C=1CNC(C)=O)I)I)NC(C)=O

3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid(440-58-4)物化性质

实验特性

  • PSA : 95.5
  • 熔点 : 255-257°
  • 密度 : 2.3140 (estimate)

计算特性

  • 精确分子量 : 627.78393
  • 氢键供体数量 : 3
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 4
  • 同位素质量 : 627.785286
  • 重原子数量 : 21
  • 复杂度 : 435
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 1.7
  • 拓扑分子极性表面积 : 95.5

3-Acetamido-5-(acetamidomethyl)-2,4,6-triiodobenzoic acid(440-58-4)相关文献