6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)

C58H74F6N2O16 — CID 175674663

About 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)

6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate) (PubChem CID 175674663) has the molecular formula C58H74F6N2O16 and a molecular weight of 1169.22 g/mol. Its IUPAC name is 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)
• PubChem CID: 175674663
• Molecular Formula: C58H74F6N2O16
• Molecular Weight: 1169.22 g/mol
• Exact Mass: 1168.49
• IUPAC Name: 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)
• SMILES: COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C54H74N2O12.2C2HF3O2/c1-55(23-19-39-33-49(63-7)51(65-9)35-41(39)43(55)29-37-15-17-45(59-3)47(31-37)61-5)25-21-53(57)67-27-13-11-12-14-28-68-54(58)22-26-56(2)24-20-40-34-50(64-8)52(66-10)36-42(40)44(56)30-38-16-18-46(60-4)48(32-38)62-6;2*3-2(4,5)1(6)7/h15-18,31-36,43-44H,11-14,19-30H2,1-10H3;2*(H,6,7)/q+2;;/p-2/t43-,44-,55-,56-;;/m1../s1
• InChIKey: YNEMXQIESQYGRN-XNSDKZDZSA-L
• XLogP: 7.05
• TPSA: 206.70 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.22
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)?

The IUPAC name of 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate) (CID 175674663) is 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate).

What is the SMILES notation for 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)?

The canonical SMILES for 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate) is COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)?

The InChIKey is YNEMXQIESQYGRN-XNSDKZDZSA-L. The full InChI is InChI=1S/C54H74N2O12.2C2HF3O2/c1-55(23-19-39-33-49(63-7)51(65-9)35-41(39)43(55)29-37-15-17-45(59-3)47(31-37)61-5)25-21-53(57)67-27-13-11-12-14-28-68-54(58)22-26-56(2)24-20-40-34-50(64-8)52(66-10)36-42(40)44(56)30-38-16-18-46(60-4)48(32-38)62-6;2*3-2(4,5)1(6)7/h15-18,31-36,43-44H,11-14,19-30H2,1-10H3;2*(H,6,7)/q+2;;/p-2/t43-,44-,55-,56-;;/m1../s1.

What are the key properties of 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate)?

6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate) has a molecular weight of 1169.22 g/mol, XLogP of 7.05, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]hexyl 3-[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 175674663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).