4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate

C53H68N2O13+2 — CID 88568481

About 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate

4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate (PubChem CID 88568481) has the molecular formula C53H68N2O13+2 and a molecular weight of 941.13 g/mol. Its IUPAC name is 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate.

Molecular Properties

• Compound Name: 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate
• PubChem CID: 88568481
• Molecular Formula: C53H68N2O13+2
• Molecular Weight: 941.13 g/mol
• Exact Mass: 940.47
• IUPAC Name: 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate
• SMILES: COc1ccc(CC2c3cc(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/C53H68N2O13/c1-54(22-18-37-31-45(60-5)47(62-7)33-39(37)41(54)26-35-14-15-43(58-3)44(28-35)59-4)20-12-24-67-51(56)16-17-52(57)68-25-13-21-55(2)23-19-38-32-46(61-6)48(63-8)34-40(38)42(55)27-36-29-49(64-9)53(66-11)50(30-36)65-10/h14-15,28-34,41-42H,12-13,18-27H2,1-11H3/q+2
• InChIKey: NELOPTRJNPOIJI-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 135.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.13
LogP ≤ 5	6.91
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 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate?

The IUPAC name of 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate (CID 88568481) is 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate.

What is the SMILES notation for 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate?

The canonical SMILES for 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate is COc1ccc(CC2c3cc(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 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate?

The InChIKey is NELOPTRJNPOIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N2O13/c1-54(22-18-37-31-45(60-5)47(62-7)33-39(37)41(54)26-35-14-15-43(58-3)44(28-35)59-4)20-12-24-67-51(56)16-17-52(57)68-25-13-21-55(2)23-19-38-32-46(61-6)48(63-8)34-40(38)42(55)27-36-29-49(64-9)53(66-11)50(30-36)65-10/h14-15,28-34,41-42H,12-13,18-27H2,1-11H3/q+2.

What are the key properties of 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate?

4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate has a molecular weight of 941.13 g/mol, XLogP of 6.91, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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-ynedioate is sourced from PubChem (CID 88568481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).