• ChemBase ID: 3976
• Molecular Formular: C34H36FeN4O5+++
• Molecular Mass: 636.51844
• Monoisotopic Mass: 636.20350777
• SMILES: CCc1c(C)c2C=C3C(=C(CCC(=O)O)C4=[N+]3[Fe@+3]35[n-]6c(=CC7=[N+]3C(=Cc1[n-]25)[C@](C)(CC)C7=O)c(C)c(CCC(=O)O)c6=C4)C
• Canonical SMILES: CCc1c(C)c2[n-]3c1C=C1[N+]4=C(C(=O)[C@@]1(C)CC)C=c1[n-]5[Fe@+3]34[N+]3=C(C(=C(C3=C2)C)CCC(=O)O)C=c5c(c1C)CCC(=O)O
• InChI: InChI=1S/C34H37N4O5.Fe/c1-7-20-17(3)23-13-24-18(4)21(9-11-31(39)40)26(35-24)15-27-22(10-12-32(41)42)19(5)25(36-27)14-29-33(43)34(6,8-2)30(38-29)16-28(20)37-23;/h13-16H,7-12H2,1-6H3,(H3,35,37,38,39,40,41,42,43);/q-1;+5/p-1/t34-;/m0./s1
• InChIKey: PJLGAPYSCZVFPT-GXUZKUJRSA-M

NAMES AND DATABASE IDS

Names

• Synonyms: (8,12-Diethyl-3,8,13,17-Tetramethyl-7-Oxo-Porphyrinato-2,18-Dipropionic Acid)Iron(III); Fe-Mesopone

Database IDs

• PubChem SID: 160967411; 46507326
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 170.091 cm^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB04384

Drug information: experimental