4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate

C53H70N2O13+2 — CID 87412238

About 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate

4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate (PubChem CID 87412238) has the molecular formula C53H70N2O13+2 and a molecular weight of 943.14 g/mol. Its IUPAC name is 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate
• PubChem CID: 87412238
• Molecular Formula: C53H70N2O13+2
• Molecular Weight: 943.14 g/mol
• Exact Mass: 942.49
• IUPAC Name: 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate
• SMILES: COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)/C=C/C(=O)OCCC[N+]2(C)CCc3cc(CO)c(CO)c(OC)c3C2Cc2ccc(CO)c(CO)c2)cc1OC
• InChI: InChI=1S/C53H70N2O13/c1-54(20-16-37-29-48(64-5)49(65-6)30-42(37)44(54)25-36-11-13-46(62-3)47(27-36)63-4)18-8-22-67-50(60)14-15-51(61)68-23-9-19-55(2)21-17-38-28-41(33-58)43(34-59)53(66-7)52(38)45(55)26-35-10-12-39(31-56)40(24-35)32-57/h10-15,24,27-30,44-45,56-59H,8-9,16-23,25-26,31-34H2,1-7H3/q+2/b15-14+
• InChIKey: WWQXCRXKQUECSN-CCEZHUSRSA-N
• XLogP: 5.39
• TPSA: 179.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.14
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate?

The IUPAC name of 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate (CID 87412238) is 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate.

What is the SMILES notation for 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate?

The canonical SMILES for 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate is COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)/C=C/C(=O)OCCC[N+]2(C)CCc3cc(CO)c(CO)c(OC)c3C2Cc2ccc(CO)c(CO)c2)cc1OC.

What is the InChIKey of 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate?

The InChIKey is WWQXCRXKQUECSN-CCEZHUSRSA-N. The full InChI is InChI=1S/C53H70N2O13/c1-54(20-16-37-29-48(64-5)49(65-6)30-42(37)44(54)25-36-11-13-46(62-3)47(27-36)63-4)18-8-22-67-50(60)14-15-51(61)68-23-9-19-55(2)21-17-38-28-41(33-58)43(34-59)53(66-7)52(38)45(55)26-35-10-12-39(31-56)40(24-35)32-57/h10-15,24,27-30,44-45,56-59H,8-9,16-23,25-26,31-34H2,1-7H3/q+2/b15-14+.

What are the key properties of 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate?

4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate has a molecular weight of 943.14 g/mol, XLogP of 5.39, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[1-[[3,4-bis(hydroxymethyl)phenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-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] (E)-but-2-enedioate is sourced from PubChem (CID 87412238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).