N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide

C30H43N2O3+ — CID 67669980

About N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide (PubChem CID 67669980) has the molecular formula C30H43N2O3+ and a molecular weight of 479.69 g/mol. Its IUPAC name is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
• PubChem CID: 67669980
• Molecular Formula: C30H43N2O3+
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.33
• IUPAC Name: N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
• SMILES: COc1cccc([C@@]23CC[N+](C)(C)C[C@@]2(O)CC[C@H](NC(=O)CCCCCc2ccccc2)C3)c1
• InChI: InChI=1S/C30H42N2O3/c1-32(2)20-19-29(25-14-10-15-27(21-25)35-3)22-26(17-18-30(29,34)23-32)31-28(33)16-9-5-8-13-24-11-6-4-7-12-24/h4,6-7,10-12,14-15,21,26,34H,5,8-9,13,16-20,22-23H2,1-3H3/p+1/t26-,29-,30-/m0/s1
• InChIKey: FGKZDNSWFAYXNS-NSGJQZOKSA-O
• XLogP: 4.62
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

The IUPAC name of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide (CID 67669980) is N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide.

What is the SMILES notation for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

The canonical SMILES for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide is COc1cccc([C@@]23CC[N+](C)(C)C[C@@]2(O)CC[C@H](NC(=O)CCCCCc2ccccc2)C3)c1.

What is the InChIKey of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

The InChIKey is FGKZDNSWFAYXNS-NSGJQZOKSA-O. The full InChI is InChI=1S/C30H42N2O3/c1-32(2)20-19-29(25-14-10-15-27(21-25)35-3)22-26(17-18-30(29,34)23-32)31-28(33)16-9-5-8-13-24-11-6-4-7-12-24/h4,6-7,10-12,14-15,21,26,34H,5,8-9,13,16-20,22-23H2,1-3H3/p+1/t26-,29-,30-/m0/s1.

What are the key properties of N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide has a molecular weight of 479.69 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-methoxyphenyl)-2,2-dimethyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 67669980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).