(1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-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: 1939
• Molecular Formular: C34H34FeN4O4++
• Molecular Mass: 618.50316
• Monoisotopic Mass: 618.19294309
• SMILES: CCC1=C(C)C2=[N+]3C1=Cc1c(C)c(C=C)c4C=C5C(=C(CCC(=O)O)C6=[N+]5[Fe@@]3(n3c(=C2)c(C)c(CCC(=O)O)c3=C6)n14)C
• Canonical SMILES: C=Cc1c(C)c2n3c1C=C1C(=C(C4=[N+]1[Fe@@]13[N+]3=C(C(=C(C3=C2)CC)C)C=c2n1c(=C4)c(c2C)CCC(=O)O)CCC(=O)O)C
• InChI: InChI=1S/C34H36N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h8,13-16H,2,7,9-12H2,1,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: NQJHVSISPZOPNZ-RGGAHWMASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-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: (1R)-4,20-bis(2-carboxyethyl)-9-ethenyl-14-ethyl-5,10,15,19-tetramethyl-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: Hybrid Between B and C Type Hemes (Protoporphyrin IX containing Fe)

Database IDs

• PubChem SID: 160965394; 46508488
• PubChem CID: 4633680

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 1.98e-03 g/l
• Log P: 0.19
• LOG S: -5.54

JChem

• Acid pKa: 3.2943504
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.383881
• LogD (pH = 7.4): 3.3919437
• Log P: 2.1540515
• Molar Refractivity: 169.7253 cm^3
• Polarizability: 69.10942 Å^3
• Polar Surface Area: 92.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB02182

Drug information: experimental