(1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

• ChemBase ID: 1954
• Molecular Formular: C36H32FeN4O4++
• Molecular Mass: 640.50868
• Monoisotopic Mass: 640.17729302
• SMILES: Cc1c(CCC(=O)O)c2=CC3=[N+]4C(=Cc5c(C=C)c(C=C)c6C=C7C(=C(C=C)C8=[N+]7[Fe]4(n2c1=C8)n56)C=C)C(=C3CCC(=O)O)C
• Canonical SMILES: C=CC1=C(C=C)C2=[N+]3C1=Cc1c(C=C)c(c4n1[Fe]13[N+]3=C(C=c5n1c(=C2)c(C)c5CCC(=O)O)C(=C(C3=C4)C)CCC(=O)O)C=C
• InChI: InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+4/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-
• InChIKey: NIZBIZUKCKYQSQ-ZSQORRHCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
• IUPAC Traditional name: (1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
• Synonyms: 1,3-Dedimethyl-1,3-Divinyl Heme

Database IDs

• PubChem SID: 46505027; 160965409
• PubChem CID: 4633685

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2609065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.276086
• LogD (pH = 7.4): 4.2835517
• Log P: 3.0456517
• Molar Refractivity: 179.0596 cm^3
• Polarizability: 72.556145 Å^3
• Polar Surface Area: 92.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 0.34
• LOG S: -5.81
• Solubility (Water): 1.09e-03 g/l

DETAILS

DrugBank - DB02199

Drug information: experimental