3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide

C40H48N6O5 — CID 87118286

About 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide (PubChem CID 87118286) has the molecular formula C40H48N6O5 and a molecular weight of 692.86 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide.

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide
• PubChem CID: 87118286
• Molecular Formula: C40H48N6O5
• Molecular Weight: 692.86 g/mol
• Exact Mass: 692.37
• IUPAC Name: 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.CN(C)CCCNC=O
• InChI: InChI=1S/C34H34N4O4.C6H14N2O/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;1-8(2)5-3-4-7-6-9/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);6H,3-5H2,1-2H3,(H,7,9)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: SCDDWXAMPQNIEV-RGGAHWMASA-N
• XLogP: 7.49
• TPSA: 164.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.86
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide?

The IUPAC name of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide (CID 87118286) is 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide.

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C.CN(C)CCCNC=O.

What is the InChIKey of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide?

The InChIKey is SCDDWXAMPQNIEV-RGGAHWMASA-N. The full InChI is InChI=1S/C34H34N4O4.C6H14N2O/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;1-8(2)5-3-4-7-6-9/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42);6H,3-5H2,1-2H3,(H,7,9)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;.

What are the key properties of 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide?

3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide has a molecular weight of 692.86 g/mol, XLogP of 7.49, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;N-[3-(dimethylamino)propyl]formamide is sourced from PubChem (CID 87118286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).