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

C51H66N2O12+2 — CID 91465515

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

4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (PubChem CID 91465515) has the molecular formula C51H66N2O12+2 and a molecular weight of 899.09 g/mol. Its IUPAC name is 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• PubChem CID: 91465515
• Molecular Formula: C51H66N2O12+2
• Molecular Weight: 899.09 g/mol
• Exact Mass: 898.46
• IUPAC Name: 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-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)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C51H66N2O12/c1-52(23-19-35-29-45(60-7)47(62-9)32-38(35)40(52)27-34-13-15-41(56-3)43(28-34)58-5)21-11-25-64-49(54)17-18-50(55)65-26-12-22-53(2)24-20-36-30-46(61-8)48(63-10)33-39(36)51(53)37-14-16-42(57-4)44(31-37)59-6/h13-18,28-33,40,51H,11-12,19-27H2,1-10H3/q+2
• InChIKey: DEBBMWBHBKOGHM-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.09
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (CID 91465515) is 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

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

The canonical SMILES for 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-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)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2c2ccc(OC)c(OC)c2)cc1OC.

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

The InChIKey is DEBBMWBHBKOGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N2O12/c1-52(23-19-35-29-45(60-7)47(62-9)32-38(35)40(52)27-34-13-15-41(56-3)43(28-34)58-5)21-11-25-64-49(54)17-18-50(55)65-26-12-22-53(2)24-20-36-30-46(61-8)48(63-10)33-39(36)51(53)37-14-16-42(57-4)44(31-37)59-6/h13-18,28-33,40,51H,11-12,19-27H2,1-10H3/q+2.

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

4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate has a molecular weight of 899.09 g/mol, XLogP of 7.26, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is sourced from PubChem (CID 91465515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).