1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate

C52H68N2O13+2 — CID 88568496

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

1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate (PubChem CID 88568496) has the molecular formula C52H68N2O13+2 and a molecular weight of 929.12 g/mol. Its IUPAC name is 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate.

Molecular Properties

• Compound Name: 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate
• PubChem CID: 88568496
• Molecular Formula: C52H68N2O13+2
• Molecular Weight: 929.12 g/mol
• Exact Mass: 928.47
• IUPAC Name: 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate
• SMILES: COc1ccc(C2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C52H68N2O13/c1-53(22-18-35-29-43(59-5)45(61-7)32-38(35)40(53)26-34-27-47(63-9)52(65-11)48(28-34)64-10)20-12-24-66-49(55)16-17-50(56)67-25-13-21-54(2)23-19-36-30-44(60-6)46(62-8)33-39(36)51(54)37-14-15-41(57-3)42(31-37)58-4/h14-17,27-33,40,51H,12-13,18-26H2,1-11H3/q+2/b17-16-
• InChIKey: NHEKXNKTFOVVAL-MSUUIHNZSA-N
• XLogP: 7.27
• TPSA: 135.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.12
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate?

The IUPAC name of 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate (CID 88568496) is 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate.

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

The canonical SMILES for 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate is COc1ccc(C2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)/C=C\C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2cc(OC)c(OC)c(OC)c2)cc1OC.

What is the InChIKey of 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate?

The InChIKey is NHEKXNKTFOVVAL-MSUUIHNZSA-N. The full InChI is InChI=1S/C52H68N2O13/c1-53(22-18-35-29-43(59-5)45(61-7)32-38(35)40(53)26-34-27-47(63-9)52(65-11)48(28-34)64-10)20-12-24-66-49(55)16-17-50(56)67-25-13-21-54(2)23-19-36-30-44(60-6)46(62-8)33-39(36)51(54)37-14-15-41(57-3)42(31-37)58-4/h14-17,27-33,40,51H,12-13,18-26H2,1-11H3/q+2/b17-16-.

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

1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate has a molecular weight of 929.12 g/mol, XLogP of 7.27, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-but-2-enedioate is sourced from PubChem (CID 88568496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).