1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate

C52H68N2O12+2 — CID 123436891

About 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate

1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (PubChem CID 123436891) has the molecular formula C52H68N2O12+2 and a molecular weight of 913.12 g/mol. Its IUPAC name is 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• PubChem CID: 123436891
• Molecular Formula: C52H68N2O12+2
• Molecular Weight: 913.12 g/mol
• Exact Mass: 912.48
• IUPAC Name: 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate
• SMILES: COc1cc(C[C@@H]2c3cc(CO)c(CO)cc3CC[N@+]2(C)CCCOC(=O)C=CC(=O)OCCC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)ccc1CO
• InChI: InChI=1S/C52H68N2O12/c1-53(20-16-37-28-40(33-56)41(34-57)29-42(37)44(53)24-35-10-12-39(32-55)47(26-35)61-4)18-8-22-65-51(58)14-15-52(59)66-23-9-19-54(2)21-17-38-30-49(63-6)50(64-7)31-43(38)45(54)25-36-11-13-46(60-3)48(27-36)62-5/h10-15,26-31,44-45,55-57H,8-9,16-25,32-34H2,1-7H3/q+2/t44-,45-,53+,54+/m1/s1
• InChIKey: XCNZOGKTWHDEHF-QRWAZNEYSA-N
• XLogP: 5.90
• TPSA: 159.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.12
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate?

The IUPAC name of 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate (CID 123436891) is 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate.

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

The canonical SMILES for 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is COc1cc(C[C@@H]2c3cc(CO)c(CO)cc3CC[N@+]2(C)CCCOC(=O)C=CC(=O)OCCC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)ccc1CO.

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

The InChIKey is XCNZOGKTWHDEHF-QRWAZNEYSA-N. The full InChI is InChI=1S/C52H68N2O12/c1-53(20-16-37-28-40(33-56)41(34-57)29-42(37)44(53)24-35-10-12-39(32-55)47(26-35)61-4)18-8-22-65-51(58)14-15-52(59)66-23-9-19-54(2)21-17-38-30-49(63-6)50(64-7)31-43(38)45(54)25-36-11-13-46(60-3)48(27-36)62-5/h10-15,26-31,44-45,55-57H,8-9,16-25,32-34H2,1-7H3/q+2/t44-,45-,53+,54+/m1/s1.

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

1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate has a molecular weight of 913.12 g/mol, XLogP of 5.90, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[(1R,2R)-6,7-bis(hydroxymethyl)-1-[[4-(hydroxymethyl)-3-methoxyphenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] but-2-enedioate is sourced from PubChem (CID 123436891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).