benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

C31H38NO6+ — CID 59398596

About benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate (PubChem CID 59398596) has the molecular formula C31H38NO6+ and a molecular weight of 520.65 g/mol. Its IUPAC name is benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
• PubChem CID: 59398596
• Molecular Formula: C31H38NO6+
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.27
• IUPAC Name: benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCc2ccccc2)cc1OC
• InChI: InChI=1S/C31H38NO6/c1-32(16-14-31(33)38-21-22-9-7-6-8-10-22)15-13-24-19-29(36-4)30(37-5)20-25(24)26(32)17-23-11-12-27(34-2)28(18-23)35-3/h6-12,18-20,26H,13-17,21H2,1-5H3/q+1/t26-,32?/m1/s1
• InChIKey: OWOXCMGJFFABKU-PSPFREQMSA-N
• XLogP: 5.14
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The IUPAC name of benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate (CID 59398596) is benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.

What is the SMILES notation for benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The canonical SMILES for benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCc2ccccc2)cc1OC.

What is the InChIKey of benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

The InChIKey is OWOXCMGJFFABKU-PSPFREQMSA-N. The full InChI is InChI=1S/C31H38NO6/c1-32(16-14-31(33)38-21-22-9-7-6-8-10-22)15-13-24-19-29(36-4)30(37-5)20-25(24)26(32)17-23-11-12-27(34-2)28(18-23)35-3/h6-12,18-20,26H,13-17,21H2,1-5H3/q+1/t26-,32?/m1/s1.

What are the key properties of benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate?

benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate has a molecular weight of 520.65 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate is sourced from PubChem (CID 59398596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).