3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

C40H48N6O3 — CID 154679097

About 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid

3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 154679097) has the molecular formula C40H48N6O3 and a molecular weight of 660.86 g/mol. Its IUPAC name is 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• PubChem CID: 154679097
• Molecular Formula: C40H48N6O3
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.38
• IUPAC Name: 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCCN(C)C)C(CCC(=O)O)=C4C)c(C)c3C=C
• InChI: InChI=1S/C40H48N6O3/c1-9-27-23(3)31-19-32-26(6)30(14-16-40(48)49)38(44-32)22-37-29(13-15-39(47)41-17-11-12-18-46(7)8)25(5)34(45-37)21-36-28(10-2)24(4)33(43-36)20-35(27)42-31/h9-10,19-22,42-43H,1-2,11-18H2,3-8H3,(H,41,47)(H,48,49)/b31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,37-22-,38-22-
• InChIKey: ASYYOWYDUAICSU-MUCONLFGSA-N
• XLogP: 8.18
• TPSA: 127.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid (CID 154679097) is 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NCCCCN(C)C)C(CCC(=O)O)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

The InChIKey is ASYYOWYDUAICSU-MUCONLFGSA-N. The full InChI is InChI=1S/C40H48N6O3/c1-9-27-23(3)31-19-32-26(6)30(14-16-40(48)49)38(44-32)22-37-29(13-15-39(47)41-17-11-12-18-46(7)8)25(5)34(45-37)21-36-28(10-2)24(4)33(43-36)20-35(27)42-31/h9-10,19-22,42-43H,1-2,11-18H2,3-8H3,(H,41,47)(H,48,49)/b31-19-,32-19-,33-20-,34-21-,35-20-,36-21-,37-22-,38-22-.

What are the key properties of 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid?

3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 660.86 g/mol, XLogP of 8.18, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 154679097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).