iron(2+) ion 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide

• ChemBase编号: 1412
• 分子式: C33H30FeN4O5
• 平均质量: 618.4601
• 单一同位素质量: 618.15655758
• SMILES: [Fe+2].Cc1c(CCC(=O)O)/c/2=C/C3=N/C(=C\c4c(C=C)c(C)c([n-]4)/C=C/4\N=C(/C=c/1\[n-]2)C(=C4C=O)C)/C(=C3CCC(=O)O)C
• Canonical SMILES: O=CC1=C(C)C2=N/C/1=C\c1[n-]c(c(c1C)C=C)/C=C/1\N=C(/C=c/3\[n-]/c(=C\2)/c(C)c3CCC(=O)O)C(=C1C)CCC(=O)O.[Fe+2]
• InChI: InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-
• InChIKey: DQEQQOZHKXGGJW-HLHPXMICSA-L

名称和登记号

名称

• IUPAC标准名: iron(2+) ion 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
• IUPAC传统名: iron ion(2+) 4,20-bis(2-carboxyethyl)-9-ethenyl-14-formyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene-21,23-diide
• 别名: Clorocruoro Hem

登记号

• PubChem SID: 160964872; 46507863
• PubChem CID: 23644421

理论计算性质

JChem

• Acid pKa: 4.0200295
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 4.5572186
• LogD (pH = 7.4): 1.203174
• Log P: 5.902908
• 摩尔折射率: 161.9303 cm^3
• 极化性: 64.92595 Å^3
• 极化表面积: 143.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.28
• LOG S: -4.4
• 溶解度: 2.66e-02 g/l

详细说明

DrugBank - DB01636

Drug information: experimental