3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol

C32H47N2O2+ — CID 67670800

About 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol

3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol (PubChem CID 67670800) has the molecular formula C32H47N2O2+ and a molecular weight of 491.74 g/mol. Its IUPAC name is 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol.

Molecular Properties

• Compound Name: 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol
• PubChem CID: 67670800
• Molecular Formula: C32H47N2O2+
• Molecular Weight: 491.74 g/mol
• Exact Mass: 491.36
• IUPAC Name: 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol
• SMILES: C=CC[N@@+]1(C)CC[C@@]2(c3cccc(O)c3)C[C@@H](NCCCCCCc3ccccc3)CCC2(OC)C1
• InChI: InChI=1S/C32H46N2O2/c1-4-22-34(2)23-20-31(28-16-12-17-30(35)24-28)25-29(18-19-32(31,26-34)36-3)33-21-11-6-5-8-13-27-14-9-7-10-15-27/h4,7,9-10,12,14-17,24,29,33H,1,5-6,8,11,13,18-23,25-26H2,2-3H3/p+1/t29-,31-,32?,34-/m0/s1
• InChIKey: RLKXHXONAGMOPO-DAYLNJLMSA-O
• XLogP: 6.00
• TPSA: 41.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.74
LogP ≤ 5	6.00
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol?

The IUPAC name of 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol (CID 67670800) is 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol.

What is the SMILES notation for 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol?

The canonical SMILES for 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol is C=CC[N@@+]1(C)CC[C@@]2(c3cccc(O)c3)C[C@@H](NCCCCCCc3ccccc3)CCC2(OC)C1.

What is the InChIKey of 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol?

The InChIKey is RLKXHXONAGMOPO-DAYLNJLMSA-O. The full InChI is InChI=1S/C32H46N2O2/c1-4-22-34(2)23-20-31(28-16-12-17-30(35)24-28)25-29(18-19-32(31,26-34)36-3)33-21-11-6-5-8-13-27-14-9-7-10-15-27/h4,7,9-10,12,14-17,24,29,33H,1,5-6,8,11,13,18-23,25-26H2,2-3H3/p+1/t29-,31-,32?,34-/m0/s1.

What are the key properties of 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol?

3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol has a molecular weight of 491.74 g/mol, XLogP of 6.00, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4aS,6S)-8a-methoxy-2-methyl-6-(6-phenylhexylamino)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenol is sourced from PubChem (CID 67670800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).