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

C55H76N2O15+2 — CID 87412245

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

4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (PubChem CID 87412245) has the molecular formula C55H76N2O15+2 and a molecular weight of 1005.21 g/mol. Its IUPAC name is 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

Molecular Properties

• Compound Name: 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• PubChem CID: 87412245
• Molecular Formula: C55H76N2O15+2
• Molecular Weight: 1005.21 g/mol
• Exact Mass: 1004.52
• IUPAC Name: 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate
• SMILES: COc1cc2c(cc1OC)C(Cc1cc(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/C55H76N2O15/c1-56(17-13-37-28-48(66-4)49(67-5)29-42(37)45(56)23-36-22-41(32-60)54(69-7)50(26-36)68-6)15-9-19-71-51(63)11-12-52(64)72-20-10-16-57(2)18-14-38-27-40(31-59)44(34-62)55(70-8)53(38)46(57)24-35-21-39(30-58)43(33-61)47(25-35)65-3/h21-22,25-29,45-46,58-62H,9-20,23-24,30-34H2,1-8H3/q+2
• InChIKey: RZQHPSGTGCXQMJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 209.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.21
LogP ≤ 5	5.12
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 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

The IUPAC name of 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate (CID 87412245) is 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate.

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

The canonical SMILES for 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is COc1cc2c(cc1OC)C(Cc1cc(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 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate?

The InChIKey is RZQHPSGTGCXQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H76N2O15/c1-56(17-13-37-28-48(66-4)49(67-5)29-42(37)45(56)23-36-22-41(32-60)54(69-7)50(26-36)68-6)15-9-19-71-51(63)11-12-52(64)72-20-10-16-57(2)18-14-38-27-40(31-59)44(34-62)55(70-8)53(38)46(57)24-35-21-39(30-58)43(33-61)47(25-35)65-3/h21-22,25-29,45-46,58-62H,9-20,23-24,30-34H2,1-8H3/q+2.

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

4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate has a molecular weight of 1005.21 g/mol, XLogP of 5.12, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-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] 1-O-[3-[1-[[3-(hydroxymethyl)-4,5-dimethoxyphenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] butanedioate is sourced from PubChem (CID 87412245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).