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

C53H68N2O14+2 — CID 88568532

About 4-O-[3-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate (PubChem CID 88568532) has the molecular formula C53H68N2O14+2 and a molecular weight of 957.13 g/mol. Its IUPAC name is 4-O-[3-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
• PubChem CID: 88568532
• Molecular Formula: C53H68N2O14+2
• Molecular Weight: 957.13 g/mol
• Exact Mass: 956.47
• IUPAC Name: 4-O-[3-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate
• SMILES: COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C#CC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1c1cc(OC)c(OC)c(OC)c1)CC2
• InChI: InChI=1S/C53H68N2O14/c1-54(21-17-35-28-41(58-3)43(60-5)32-38(35)40(54)25-34-26-45(62-7)52(66-11)46(27-34)63-8)19-13-23-68-49(56)15-16-50(57)69-24-14-20-55(2)22-18-36-29-42(59-4)44(61-6)33-39(36)51(55)37-30-47(64-9)53(67-12)48(31-37)65-10/h26-33,40,51H,13-14,17-25H2,1-12H3/q+2
• InChIKey: HIORQPCJKJPICK-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.13
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate (CID 88568532) is 4-O-[3-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate is COc1cc2c(cc1OC)C(Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)C#CC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3C1c1cc(OC)c(OC)c(OC)c1)CC2.

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

The InChIKey is HIORQPCJKJPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N2O14/c1-54(21-17-35-28-41(58-3)43(60-5)32-38(35)40(54)25-34-26-45(62-7)52(66-11)46(27-34)63-8)19-13-23-68-49(56)15-16-50(57)69-24-14-20-55(2)22-18-36-29-42(59-4)44(61-6)33-39(36)51(55)37-30-47(64-9)53(67-12)48(31-37)65-10/h26-33,40,51H,13-14,17-25H2,1-12H3/q+2.

What are the key properties of 4-O-[3-[6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate has a molecular weight of 957.13 g/mol, XLogP of 6.72, 21 rotatable bonds, 0 hydrogen bond donors, and 14 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)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-ynedioate is sourced from PubChem (CID 88568532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).