4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate

C40H52N2O8+2 — CID 156751802

About 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate

4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (PubChem CID 156751802) has the molecular formula C40H52N2O8+2 and a molecular weight of 688.86 g/mol. Its IUPAC name is 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• PubChem CID: 156751802
• Molecular Formula: C40H52N2O8+2
• Molecular Weight: 688.86 g/mol
• Exact Mass: 688.37
• IUPAC Name: 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)C=CC(=O)OCC2C[N+](C)(Cc3ccccc3)CCO2)cc1
• InChI: InChI=1S/C40H52N2O8/c1-41(27-31-10-7-6-8-11-31)21-23-48-34(28-41)29-50-40(44)17-16-39(43)49-22-9-19-42(2)20-18-32-25-37(46-4)38(47-5)26-35(32)36(42)24-30-12-14-33(45-3)15-13-30/h6-8,10-17,25-26,34,36H,9,18-24,27-29H2,1-5H3/q+2
• InChIKey: WAXPIQWCSYUEAG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

The IUPAC name of 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (CID 156751802) is 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

What is the SMILES notation for 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

The canonical SMILES for 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)C=CC(=O)OCC2C[N+](C)(Cc3ccccc3)CCO2)cc1.

What is the InChIKey of 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

The InChIKey is WAXPIQWCSYUEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O8/c1-41(27-31-10-7-6-8-11-31)21-23-48-34(28-41)29-50-40(44)17-16-39(43)49-22-9-19-42(2)20-18-32-25-37(46-4)38(47-5)26-35(32)36(42)24-30-12-14-33(45-3)15-13-30/h6-8,10-17,25-26,34,36H,9,18-24,27-29H2,1-5H3/q+2.

What are the key properties of 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate has a molecular weight of 688.86 g/mol, XLogP of 5.08, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(4-benzyl-4-methylmorpholin-4-ium-2-yl)methyl] 1-O-[3-[6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is sourced from PubChem (CID 156751802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).