bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride

C52H67Cl3N2O14 — CID 10748609

About bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride

bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride (PubChem CID 10748609) has the molecular formula C52H67Cl3N2O14 and a molecular weight of 1050.47 g/mol. Its IUPAC name is bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride.

Molecular Properties

• Compound Name: bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride
• PubChem CID: 10748609
• Molecular Formula: C52H67Cl3N2O14
• Molecular Weight: 1050.47 g/mol
• Exact Mass: 1048.37
• IUPAC Name: bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride
• SMILES: COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]
• InChI: InChI=1S/C52H67ClN2O14.2ClH/c1-54(19-15-32-23-39(58-3)41(60-5)29-36(32)48(54)34-25-43(62-7)50(66-11)44(26-34)63-8)17-13-21-68-47(56)31-38(53)52(57)69-22-14-18-55(2)20-16-33-24-40(59-4)42(61-6)30-37(33)49(55)35-27-45(64-9)51(67-12)46(28-35)65-10;;/h23-31,48-49H,13-22H2,1-12H3;2*1H/q+2;;/p-2/b38-31-;;/t48-,49-,54-,55-;;/m1../s1
• InChIKey: AQRPQQARFALDFH-QUSCSRKCSA-L
• XLogP: 1.65
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.47
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride?

The IUPAC name of bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride (CID 10748609) is bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride.

What is the SMILES notation for bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride?

The canonical SMILES for bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride is COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[N@+](C)(CCCOC(=O)/C=C(\Cl)C(=O)OCCC[N@+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1c1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-].

What is the InChIKey of bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride?

The InChIKey is AQRPQQARFALDFH-QUSCSRKCSA-L. The full InChI is InChI=1S/C52H67ClN2O14.2ClH/c1-54(19-15-32-23-39(58-3)41(60-5)29-36(32)48(54)34-25-43(62-7)50(66-11)44(26-34)63-8)17-13-21-68-47(56)31-38(53)52(57)69-22-14-18-55(2)20-16-33-24-40(59-4)42(61-6)30-37(33)49(55)35-27-45(64-9)51(67-12)46(28-35)65-10;;/h23-31,48-49H,13-22H2,1-12H3;2*1H/q+2;;/p-2/b38-31-;;/t48-,49-,54-,55-;;/m1../s1.

What are the key properties of bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride?

bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride has a molecular weight of 1050.47 g/mol, XLogP of 1.65, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[3-[(1R,2S)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] (Z)-2-chlorobut-2-enedioate dichloride is sourced from PubChem (CID 10748609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).