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

C43H58N2O9+2 — CID 123170091

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

1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate (PubChem CID 123170091) has the molecular formula C43H58N2O9+2 and a molecular weight of 746.94 g/mol. Its IUPAC name is 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate
• PubChem CID: 123170091
• Molecular Formula: C43H58N2O9+2
• Molecular Weight: 746.94 g/mol
• Exact Mass: 746.41
• IUPAC Name: 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate
• SMILES: COc1ccc(C[N+]2(CCCOC(=O)C=CC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3ccc(OC)c(OC)c3)CCCC2)cc1
• InChI: InChI=1S/C43H58N2O9/c1-44(24-19-34-29-40(51-5)41(52-6)30-36(34)37(44)27-33-13-16-38(49-3)39(28-33)50-4)20-9-25-53-42(46)17-18-43(47)54-26-10-23-45(21-7-8-22-45)31-32-11-14-35(48-2)15-12-32/h11-18,28-30,37H,7-10,19-27,31H2,1-6H3/q+2
• InChIKey: VCEUBTGPXXMDFP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.94
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate (CID 123170091) is 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate.

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

The canonical SMILES for 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate is COc1ccc(C[N+]2(CCCOC(=O)C=CC(=O)OCCC[N+]3(C)CCc4cc(OC)c(OC)cc4C3Cc3ccc(OC)c(OC)c3)CCCC2)cc1.

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

The InChIKey is VCEUBTGPXXMDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58N2O9/c1-44(24-19-34-29-40(51-5)41(52-6)30-36(34)37(44)27-33-13-16-38(49-3)39(28-33)50-4)20-9-25-53-42(46)17-18-43(47)54-26-10-23-45(21-7-8-22-45)31-32-11-14-35(48-2)15-12-32/h11-18,28-30,37H,7-10,19-27,31H2,1-6H3/q+2.

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

1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate has a molecular weight of 746.94 g/mol, XLogP of 6.25, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium-1-yl]propyl] but-2-enedioate is sourced from PubChem (CID 123170091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).