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

C32H47N2O3+ — CID 67668223

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

N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide (PubChem CID 67668223) has the molecular formula C32H47N2O3+ and a molecular weight of 507.74 g/mol. Its IUPAC name is N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide.

Molecular Properties

• Compound Name: N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
• PubChem CID: 67668223
• Molecular Formula: C32H47N2O3+
• Molecular Weight: 507.74 g/mol
• Exact Mass: 507.36
• IUPAC Name: N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide
• SMILES: CC(C)C[N@+]1(C)CC[C@]2(c3cccc(O)c3)C[C@@H](NC(=O)CCCCCc3ccccc3)CCC2(O)C1
• InChI: InChI=1S/C32H46N2O3/c1-25(2)23-34(3)20-19-31(27-14-10-15-29(35)21-27)22-28(17-18-32(31,37)24-34)33-30(36)16-9-5-8-13-26-11-6-4-7-12-26/h4,6-7,10-12,14-15,21,25,28,37H,5,8-9,13,16-20,22-24H2,1-3H3,(H-,33,35,36)/p+1/t28-,31+,32?,34-/m0/s1
• InChIKey: OJKDCIGUVREIHA-NJPQISIISA-O
• XLogP: 5.34
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
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-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide?

The IUPAC name of N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide (CID 67668223) is N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide.

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

The canonical SMILES for N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide is CC(C)C[N@+]1(C)CC[C@]2(c3cccc(O)c3)C[C@@H](NC(=O)CCCCCc3ccccc3)CCC2(O)C1.

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

The InChIKey is OJKDCIGUVREIHA-NJPQISIISA-O. The full InChI is InChI=1S/C32H46N2O3/c1-25(2)23-34(3)20-19-31(27-14-10-15-29(35)21-27)22-28(17-18-32(31,37)24-34)33-30(36)16-9-5-8-13-26-11-6-4-7-12-26/h4,6-7,10-12,14-15,21,25,28,37H,5,8-9,13,16-20,22-24H2,1-3H3,(H-,33,35,36)/p+1/t28-,31+,32?,34-/m0/s1.

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

N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide has a molecular weight of 507.74 g/mol, XLogP of 5.34, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4aR,6S)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-2-(2-methylpropyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-6-yl]-6-phenylhexanamide is sourced from PubChem (CID 67668223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).