iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide

• ChemBase ID: 4348
• Molecular Formular: C30H29FeN4O3+++
• Molecular Mass: 549.42126
• Monoisotopic Mass: 549.15890331
• SMILES: [Fe+4].CC(=C)/C/1=N/C=C\c2c(CCC(=O)O)c(C)c([n-]2)/C=C/2\N=C(/[O+]=c/3\[n-]/c(=C1)/c(C)c3C=C)C(=C2C=C)C
• Canonical SMILES: C=CC1=C(C)C2=N/C/1=C\c1[n-]c(c(c1C)CCC(=O)O)/C=C\N=C(/C=c/1\[n-]/c(=[O+]\2)/c(C=C)c1C)\C(=C)C.[Fe+4]
• InChI: InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1
• InChIKey: QNHRNHLUNLNYAK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide
• IUPAC Traditional name: iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide
• Synonyms: Verdoheme

Database IDs

• PubChem SID: 160967780; 46506747
• PubChem CID: 23644280

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7358944
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 6.118733
• LogD (pH = 7.4): 4.0434194
• Log P: 7.2627263
• Molar Refractivity: 149.8945 cm^3
• Polarizability: 57.254475 Å^3
• Polar Surface Area: 102.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.06
• LOG S: -5.76
• Solubility (Water): 1.22e-03 g/l

DETAILS

DrugBank - DB04803

Drug information: experimental