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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate

C53H70N2O14+2 — CID 89034865

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (PubChem CID 89034865) has the molecular formula C53H70N2O14+2 and a molecular weight of 959.14 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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• PubChem CID: 89034865
• Molecular Formula: C53H70N2O14+2
• Molecular Weight: 959.14 g/mol
• Exact Mass: 958.48
• 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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(C=O)c(OC)c3C2c2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C53H70N2O14/c1-54(22-18-35-28-44(62-6)45(63-7)32-38(35)40(54)26-34-14-15-41(59-3)43(27-34)61-5)20-12-24-68-48(57)16-17-49(58)69-25-13-21-55(2)23-19-36-29-42(60-4)39(33-56)52(66-10)50(36)51(55)37-30-46(64-8)53(67-11)47(31-37)65-9/h14-15,27-33,40,51H,12-13,16-26H2,1-11H3/q+2
• InChIKey: CZJLBGOYWUCXFU-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.14
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (CID 89034865) 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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(C=O)c(OC)c3C2c2cc(OC)c(OC)c(OC)c2)cc1OC.

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

The InChIKey is CZJLBGOYWUCXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N2O14/c1-54(22-18-35-28-44(62-6)45(63-7)32-38(35)40(54)26-34-14-15-41(59-3)43(27-34)61-5)20-12-24-68-48(57)16-17-49(58)69-25-13-21-55(2)23-19-36-29-42(60-4)39(33-56)52(66-10)50(36)51(55)37-30-46(64-8)53(67-11)47(31-37)65-9/h14-15,27-33,40,51H,12-13,16-26H2,1-11H3/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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate has a molecular weight of 959.14 g/mol, XLogP of 7.30, 24 rotatable bonds, 0 hydrogen bond donors, and 14 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-[7-formyl-6,8-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is sourced from PubChem (CID 89034865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).