1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate

C54H74N2O15+2 — CID 87412236

About 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate

1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (PubChem CID 87412236) has the molecular formula C54H74N2O15+2 and a molecular weight of 991.18 g/mol. Its IUPAC name is 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• PubChem CID: 87412236
• Molecular Formula: C54H74N2O15+2
• Molecular Weight: 991.18 g/mol
• Exact Mass: 990.51
• IUPAC Name: 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• SMILES: COc1cc2c(cc1OC)C(c1cc(CO)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CCC(=O)OCCC[N+]1(C)CCc3cc(CO)c(CO)c(OC)c3C1Cc1cc(CO)c(CO)c(OC)c1)CC2
• InChI: InChI=1S/C54H74N2O15/c1-55(17-14-36-24-39(30-58)43(33-61)54(69-8)51(36)44(55)22-34-21-38(29-57)42(32-60)45(23-34)64-3)15-9-19-70-49(62)11-12-50(63)71-20-10-16-56(2)18-13-35-26-46(65-4)47(66-5)28-41(35)52(56)37-25-40(31-59)53(68-7)48(27-37)67-6/h21,23-28,44,52,57-61H,9-20,22,29-33H2,1-8H3/q+2
• InChIKey: WHYROOCGKNKRMT-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.18
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
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 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

The IUPAC name of 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (CID 87412236) is 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

What is the SMILES notation for 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

The canonical SMILES for 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is COc1cc2c(cc1OC)C(c1cc(CO)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CCC(=O)OCCC[N+]1(C)CCc3cc(CO)c(CO)c(OC)c3C1Cc1cc(CO)c(CO)c(OC)c1)CC2.

What is the InChIKey of 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

The InChIKey is WHYROOCGKNKRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74N2O15/c1-55(17-14-36-24-39(30-58)43(33-61)54(69-8)51(36)44(55)22-34-21-38(29-57)42(32-60)45(23-34)64-3)15-9-19-70-49(62)11-12-50(63)71-20-10-16-56(2)18-13-35-26-46(65-4)47(66-5)28-41(35)52(56)37-25-40(31-59)53(68-7)48(27-37)67-6/h21,23-28,44,52,57-61H,9-20,22,29-33H2,1-8H3/q+2.

What are the key properties of 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate has a molecular weight of 991.18 g/mol, XLogP of 4.93, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[1-[[3,4-bis(hydroxymethyl)-5-methoxyphenyl]methyl]-6,7-bis(hydroxymethyl)-8-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is sourced from PubChem (CID 87412236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).