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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate

C56H76N2O16+2 — CID 123437482

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (PubChem CID 123437482) has the molecular formula C56H76N2O16+2 and a molecular weight of 1033.22 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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• PubChem CID: 123437482
• Molecular Formula: C56H76N2O16+2
• Molecular Weight: 1033.22 g/mol
• Exact Mass: 1032.52
• 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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• SMILES: COc1cc(CC2c3c(cc(CO)c(CO)c3OC)CC[N+]2(C)CCCOC(=O)C=CC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(CO)c(OC)c(OC)c2)cc(CO)c1CO
• InChI: InChI=1S/C56H76N2O16/c1-57(18-14-37-28-40(31-60)43(34-63)54(70-7)51(37)44(57)24-35-22-39(30-59)42(33-62)46(26-35)66-3)16-10-20-73-49(64)12-13-50(65)74-21-11-17-58(2)19-15-38-29-48(68-5)55(71-8)56(72-9)52(38)45(58)25-36-23-41(32-61)53(69-6)47(27-36)67-4/h12-13,22-23,26-29,44-45,59-63H,10-11,14-21,24-25,30-34H2,1-9H3/q+2
• InChIKey: XDTZWLXKKCPXIH-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 218.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.22
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (CID 123437482) 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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is COc1cc(CC2c3c(cc(CO)c(CO)c3OC)CC[N+]2(C)CCCOC(=O)C=CC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(CO)c(OC)c(OC)c2)cc(CO)c1CO.

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

The InChIKey is XDTZWLXKKCPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N2O16/c1-57(18-14-37-28-40(31-60)43(34-63)54(70-7)51(37)44(57)24-35-22-39(30-59)42(33-62)46(26-35)66-3)16-10-20-73-49(64)12-13-50(65)74-21-11-17-58(2)19-15-38-29-48(68-5)55(71-8)56(72-9)52(38)45(58)25-36-23-41(32-61)53(69-6)47(27-36)67-4/h12-13,22-23,26-29,44-45,59-63H,10-11,14-21,24-25,30-34H2,1-9H3/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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate has a molecular weight of 1033.22 g/mol, XLogP of 4.90, 26 rotatable bonds, 5 hydrogen bond donors, and 16 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]methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is sourced from PubChem (CID 123437482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).