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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate

C53H72N2O15+2 — CID 89034304

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (PubChem CID 89034304) has the molecular formula C53H72N2O15+2 and a molecular weight of 977.16 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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• PubChem CID: 89034304
• Molecular Formula: C53H72N2O15+2
• Molecular Weight: 977.16 g/mol
• Exact Mass: 976.49
• 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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• SMILES: COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)c(OC)c3C1Cc1cc(O)c(OC)c(OC)c1)CC2
• InChI: InChI=1S/C53H71N2O15/c1-54(21-18-35-29-45(64-8)52(67-11)53(68-12)48(35)38(54)25-33-26-39(56)50(65-9)42(27-33)61-5)19-13-23-69-46(57)15-16-47(58)70-24-14-20-55(2)22-17-34-28-40(59-3)41(60-4)32-37(34)49(55)36-30-43(62-6)51(66-10)44(31-36)63-7/h26-32,38,49H,13-25H2,1-12H3/q+1/p+1
• InChIKey: KYBBSIXJGVKUKS-UHFFFAOYSA-O
• XLogP: 7.20
• TPSA: 165.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.16
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (CID 89034304) 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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is COc1cc2c(cc1OC)C(c1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)c(OC)c3C1Cc1cc(O)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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

The InChIKey is KYBBSIXJGVKUKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H71N2O15/c1-54(21-18-35-29-45(64-8)52(67-11)53(68-12)48(35)38(54)25-33-26-39(56)50(65-9)42(27-33)61-5)19-13-23-69-46(57)15-16-47(58)70-24-14-20-55(2)22-17-34-28-40(59-3)41(60-4)32-37(34)49(55)36-30-43(62-6)51(66-10)44(31-36)63-7/h26-32,38,49H,13-25H2,1-12H3/q+1/p+1.

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate has a molecular weight of 977.16 g/mol, XLogP of 7.20, 24 rotatable bonds, 1 hydrogen bond donors, and 15 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-[1-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is sourced from PubChem (CID 89034304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).