1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate

C52H66N2O13+2 — CID 88568533

About 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate

1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate (PubChem CID 88568533) has the molecular formula C52H66N2O13+2 and a molecular weight of 927.10 g/mol. Its IUPAC name is 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate.

Molecular Properties

• Compound Name: 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
• PubChem CID: 88568533
• Molecular Formula: C52H66N2O13+2
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.46
• IUPAC Name: 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
• SMILES: COc1ccc(C2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)C#CC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C52H66N2O13/c1-53(22-18-35-29-43(59-5)45(61-7)32-38(35)40(53)26-34-27-47(63-9)52(65-11)48(28-34)64-10)20-12-24-66-49(55)16-17-50(56)67-25-13-21-54(2)23-19-36-30-44(60-6)46(62-8)33-39(36)51(54)37-14-15-41(57-3)42(31-37)58-4/h14-15,27-33,40,51H,12-13,18-26H2,1-11H3/q+2
• InChIKey: CWHXMLZYOPPTGN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 135.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.10
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?

The IUPAC name of 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate (CID 88568533) is 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate.

What is the SMILES notation for 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?

The canonical SMILES for 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate is COc1ccc(C2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)C#CC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?

The InChIKey is CWHXMLZYOPPTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N2O13/c1-53(22-18-35-29-43(59-5)45(61-7)32-38(35)40(53)26-34-27-47(63-9)52(65-11)48(28-34)64-10)20-12-24-66-49(55)16-17-50(56)67-25-13-21-54(2)23-19-36-30-44(60-6)46(62-8)33-39(36)51(54)37-14-15-41(57-3)42(31-37)58-4/h14-15,27-33,40,51H,12-13,18-26H2,1-11H3/q+2.

What are the key properties of 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate?

1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate has a molecular weight of 927.10 g/mol, XLogP of 6.71, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate is sourced from PubChem (CID 88568533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).