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

C53H70Cl2F2N2O14 — CID 11018602

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

4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride (PubChem CID 11018602) has the molecular formula C53H70Cl2F2N2O14 and a molecular weight of 1068.04 g/mol. Its IUPAC name is 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride.

Molecular Properties

• Compound Name: 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride
• PubChem CID: 11018602
• Molecular Formula: C53H70Cl2F2N2O14
• Molecular Weight: 1068.04 g/mol
• Exact Mass: 1066.42
• IUPAC Name: 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride
• SMILES: COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)CC(F)(F)C(=O)OCCC[N@@+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]
• InChI: InChI=1S/C53H70F2N2O14.2ClH/c1-56(19-15-34-26-40(60-3)42(62-5)30-37(34)39(56)23-33-24-44(64-7)50(68-11)45(25-33)65-8)17-13-22-71-52(59)53(54,55)32-48(58)70-21-14-18-57(2)20-16-35-27-41(61-4)43(63-6)31-38(35)49(57)36-28-46(66-9)51(69-12)47(29-36)67-10;;/h24-31,39,49H,13-23,32H2,1-12H3;2*1H/q+2;;/p-2/t39-,49-,56-,57-;;/m0../s1
• InChIKey: YCGVHJSDMMJHMA-LQOOMQQHSA-L
• XLogP: 1.75
• TPSA: 144.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1068.04
LogP ≤ 5	1.75
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride?

The IUPAC name of 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride (CID 11018602) is 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride.

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

The canonical SMILES for 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride is COc1cc2c(cc1OC)[C@H](c1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOC(=O)CC(F)(F)C(=O)OCCC[N@@+]1(C)CCc3cc(OC)c(OC)cc3[C@@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-].

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

The InChIKey is YCGVHJSDMMJHMA-LQOOMQQHSA-L. The full InChI is InChI=1S/C53H70F2N2O14.2ClH/c1-56(19-15-34-26-40(60-3)42(62-5)30-37(34)39(56)23-33-24-44(64-7)50(68-11)45(25-33)65-8)17-13-22-71-52(59)53(54,55)32-48(58)70-21-14-18-57(2)20-16-35-27-41(61-4)43(63-6)31-38(35)49(57)36-28-46(66-9)51(69-12)47(29-36)67-10;;/h24-31,39,49H,13-23,32H2,1-12H3;2*1H/q+2;;/p-2/t39-,49-,56-,57-;;/m0../s1.

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

4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride has a molecular weight of 1068.04 g/mol, XLogP of 1.75, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 1-O-[3-[(1S,2R)-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propyl] 2,2-difluorobutanedioate dichloride is sourced from PubChem (CID 11018602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).