3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid

C31H32N4O10S2 — CID 10372439

About 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 10372439) has the molecular formula C31H32N4O10S2 and a molecular weight of 684.75 g/mol. Its IUPAC name is 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 10372439
• Molecular Formula: C31H32N4O10S2
• Molecular Weight: 684.75 g/mol
• Exact Mass: 684.16
• IUPAC Name: 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(S(=O)(=O)O)c4C)c(S(=O)(=O)O)c3C
• InChI: InChI=1S/C31H32N4O10S2/c1-14-18(6-8-28(36)37)24-13-25-19(7-9-29(38)45-5)15(2)20(32-25)10-22-16(3)30(46(39,40)41)27(34-22)12-23-17(4)31(47(42,43)44)26(35-23)11-21(14)33-24/h10-13,34-35H,6-9H2,1-5H3,(H,36,37)(H,39,40,41)(H,42,43,44)/b20-10-,21-11-,22-10-,23-12-,24-13-,25-13-,26-11-,27-12-
• InChIKey: RKMDZRMHEOUYRY-VZXSFMKJSA-N
• XLogP: 5.10
• TPSA: 229.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 10372439) is 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid is COC(=O)CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5C)c(S(=O)(=O)O)c4C)c(S(=O)(=O)O)c3C.

What is the InChIKey of 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is RKMDZRMHEOUYRY-VZXSFMKJSA-N. The full InChI is InChI=1S/C31H32N4O10S2/c1-14-18(6-8-28(36)37)24-13-25-19(7-9-29(38)45-5)15(2)20(32-25)10-22-16(3)30(46(39,40)41)27(34-22)12-23-17(4)31(47(42,43)44)26(35-23)11-21(14)33-24/h10-13,34-35H,6-9H2,1-5H3,(H,36,37)(H,39,40,41)(H,42,43,44)/b20-10-,21-11-,22-10-,23-12-,24-13-,25-13-,26-11-,27-12-.

What are the key properties of 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 684.75 g/mol, XLogP of 5.10, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-disulfo-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 10372439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).