4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate

C52H66N2O12+2 — CID 89266273

About 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate

4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate (PubChem CID 89266273) has the molecular formula C52H66N2O12+2 and a molecular weight of 911.10 g/mol. Its IUPAC name is 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
• PubChem CID: 89266273
• Molecular Formula: C52H66N2O12+2
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.46
• IUPAC Name: 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
• SMILES: COc1cc2c(cc1C=O)CC[N+](C)(CCCOC(=O)/C=C/C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1ccc(OC)c(OC)c1)[C@@H]2Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C52H66N2O12/c1-53(22-18-37-30-39(34-55)46(60-5)32-40(37)42(53)26-35-12-14-44(58-3)47(28-35)61-6)20-10-24-65-51(56)16-17-52(57)66-25-11-21-54(2)23-19-38-31-49(63-8)50(64-9)33-41(38)43(54)27-36-13-15-45(59-4)48(29-36)62-7/h12-17,28-34,42-43H,10-11,18-27H2,1-9H3/q+2/b17-16+/t42-,43-,53?,54-/m1/s1
• InChIKey: HDKIUAKAYAXSBQ-MVJMRGIISA-N
• XLogP: 7.26
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.10
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate?

The IUPAC name of 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate (CID 89266273) is 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-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-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate?

The canonical SMILES for 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate is COc1cc2c(cc1C=O)CC[N+](C)(CCCOC(=O)/C=C/C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1ccc(OC)c(OC)c1)[C@@H]2Cc1ccc(OC)c(OC)c1.

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

The InChIKey is HDKIUAKAYAXSBQ-MVJMRGIISA-N. The full InChI is InChI=1S/C52H66N2O12/c1-53(22-18-37-30-39(34-55)46(60-5)32-40(37)42(53)26-35-12-14-44(58-3)47(28-35)61-6)20-10-24-65-51(56)16-17-52(57)66-25-11-21-54(2)23-19-38-31-49(63-8)50(64-9)33-41(38)43(54)27-36-13-15-45(59-4)48(29-36)62-7/h12-17,28-34,42-43H,10-11,18-27H2,1-9H3/q+2/b17-16+/t42-,43-,53?,54-/m1/s1.

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

4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate has a molecular weight of 911.10 g/mol, XLogP of 7.26, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6-formyl-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate is sourced from PubChem (CID 89266273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).