(1S)-4,20-dicarboxy-5,9,10,14,15,19-hexamethyl-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: 3083
• Molecular Formular: C28H24FeN4O4++
• Molecular Mass: 536.35956
• Monoisotopic Mass: 536.11469277
• SMILES: CC1=C(C)C2=[N+]3C1=Cc1c(C)c(C)c4C=C5C(=C(C(=O)O)C6=[N+]5[Fe]3(n3c(=C2)c(C)c(C(=O)O)c3=C6)n14)C
• Canonical SMILES: OC(=O)c1c(C)c2=CC3=[N+]4[Fe]56n2c1=CC1=[N+]5C(=Cc2n6c(C=C4C(=C3C)C)c(c2C)C)C(=C1C(=O)O)C
• InChI: InChI=1S/C28H26N4O4.Fe/c1-11-13(3)19-8-21-15(5)25(27(33)34)23(31-21)10-24-26(28(35)36)16(6)22(32-24)9-20-14(4)12(2)18(30-20)7-17(11)29-19;/h7-10H,1-6H3,(H4,29,30,31,32,33,34,35,36);/q;+4/p-2/b17-7-,18-7-,19-8-,20-9-,21-8-,22-9-,23-10-,24-10-
• InChIKey: OGSDPEJQVNAKLA-ZTZLPJICSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-4,20-dicarboxy-5,9,10,14,15,19-hexamethyl-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)-4,20-dicarboxy-5,9,10,14,15,19-hexamethyl-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: 6,7-Dicarboxyl-1,2,3,4,5,8-Hexamethylhemin

Database IDs

• PubChem SID: 46504761; 160966527
• PubChem CID: 4633679

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 2.4171462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5414973
• LogD (pH = 7.4): 1.5438176
• Log P: 0.3058516
• Molar Refractivity: 143.1744 cm^3
• Polarizability: 58.111706 Å^3
• Polar Surface Area: 92.22 Å^2

ALOGPS 2.1

• Solubility (Water): 2.57e-03 g/l
• Log P: -0.45
• LOG S: -5.37

DETAILS

DrugBank - DB03404

Drug information: experimental