4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate

C52H68N2O13+2 — CID 87412587

About 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate

4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate (PubChem CID 87412587) has the molecular formula C52H68N2O13+2 and a molecular weight of 929.12 g/mol. Its IUPAC name is 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
• PubChem CID: 87412587
• Molecular Formula: C52H68N2O13+2
• Molecular Weight: 929.12 g/mol
• Exact Mass: 928.47
• IUPAC Name: 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate
• SMILES: COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)/C=C/C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2c2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C52H68N2O13/c1-53(24-21-36-31-46(63-9)51(64-10)52(65-11)49(36)39(53)28-34-14-16-40(57-3)42(29-34)59-5)22-12-26-66-47(55)18-19-48(56)67-27-13-23-54(2)25-20-35-30-44(61-7)45(62-8)33-38(35)50(54)37-15-17-41(58-4)43(32-37)60-6/h14-19,29-33,39,50H,12-13,20-28H2,1-11H3/q+2/b19-18+
• InChIKey: YIFXKIYHPIISSN-VHEBQXMUSA-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 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate?

The IUPAC name of 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate (CID 87412587) is 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-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-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate?

The canonical SMILES for 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate is COc1ccc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)/C=C/C(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)cc3C2c2ccc(OC)c(OC)c2)cc1OC.

What is the InChIKey of 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate?

The InChIKey is YIFXKIYHPIISSN-VHEBQXMUSA-N. The full InChI is InChI=1S/C52H68N2O13/c1-53(24-21-36-31-46(63-9)51(64-10)52(65-11)49(36)39(53)28-34-14-16-40(57-3)42(29-34)59-5)22-12-26-66-47(55)18-19-48(56)67-27-13-23-54(2)25-20-35-30-44(61-7)45(62-8)33-38(35)50(54)37-15-17-41(58-4)43(32-37)60-6/h14-19,29-33,39,50H,12-13,20-28H2,1-11H3/q+2/b19-18+.

What are the key properties of 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate?

4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-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 4-O-[3-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (E)-but-2-enedioate is sourced from PubChem (CID 87412587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).