3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide

C49H66N6O2 — CID 165111147

About 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide (PubChem CID 165111147) has the molecular formula C49H66N6O2 and a molecular weight of 771.11 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide.

Molecular Properties

• Compound Name: 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide
• PubChem CID: 165111147
• Molecular Formula: C49H66N6O2
• Molecular Weight: 771.11 g/mol
• Exact Mass: 770.52
• IUPAC Name: 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide
• SMILES: C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC)C(CCC(=O)NCCCCCCCCCCCCCC)=C4C)c(C)c3C=C
• InChI: InChI=1S/C49H66N6O2/c1-9-12-13-14-15-16-17-18-19-20-21-22-27-51-49(57)26-24-39-34(6)41-28-40-32(4)36(10-2)44(52-40)29-42-33(5)37(11-3)45(53-42)30-43-35(7)38(23-25-48(56)50-8)46(55-43)31-47(39)54-41/h10-11,28-31,52-53H,2-3,9,12-27H2,1,4-8H3,(H,50,56)(H,51,57)/b40-28-,41-28-,42-29-,43-30-,44-29-,45-30-,46-31-,47-31-
• InChIKey: GAELEYQRPGOGNB-WAGPHSJXSA-N
• XLogP: 12.20
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.11
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide?

The IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide (CID 165111147) is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide.

What is the SMILES notation for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide?

The canonical SMILES for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC)C(CCC(=O)NCCCCCCCCCCCCCC)=C4C)c(C)c3C=C.

What is the InChIKey of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide?

The InChIKey is GAELEYQRPGOGNB-WAGPHSJXSA-N. The full InChI is InChI=1S/C49H66N6O2/c1-9-12-13-14-15-16-17-18-19-20-21-22-27-51-49(57)26-24-39-34(6)41-28-40-32(4)36(10-2)44(52-40)29-42-33(5)37(11-3)45(53-42)30-43-35(7)38(23-25-48(56)50-8)46(55-43)31-47(39)54-41/h10-11,28-31,52-53H,2-3,9,12-27H2,1,4-8H3,(H,50,56)(H,51,57)/b40-28-,41-28-,42-29-,43-30-,44-29-,45-30-,46-31-,47-31-.

What are the key properties of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide?

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide has a molecular weight of 771.11 g/mol, XLogP of 12.20, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide is sourced from PubChem (CID 165111147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).