1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride

C43H51Cl2F3N2O6 — CID 117595879

IUPAC1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride
SMILESCCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2.Cl.Cl
InChIInChI=1S/C24H29NO4.C19H20F3NO2.2ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;;/h9-12,14-16H,5-8,13H2,1-4H3;2-9,13-14,23H,10-12H2,1H3;2*1H
InChIKeyNEKXOEGZWNMGQO-UHFFFAOYSA-N
MW819.80 g/mol
LogP—
Rot. Bonds18

About 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride

1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride (PubChem CID 117595879) has the molecular formula C43H51Cl2F3N2O6 and a molecular weight of 819.80 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride.

Molecular Properties

Compound Name1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride
PubChem CID117595879
Molecular FormulaC43H51Cl2F3N2O6
Molecular Weight819.80 g/mol
Exact Mass818.31
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride
SMILESCCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2.Cl.Cl
InChIInChI=1S/C24H29NO4.C19H20F3NO2.2ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;;/h9-12,14-16H,5-8,13H2,1-4H3;2-9,13-14,23H,10-12H2,1H3;2*1H
InChIKeyNEKXOEGZWNMGQO-UHFFFAOYSA-N
XLogP—
TPSA88.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity870

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride?
The IUPAC name of 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride (CID 117595879) is 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride.
What is the SMILES notation for 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride?
The canonical SMILES for 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride is CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC.CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2.Cl.Cl.
What is the InChIKey of 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride?
The InChIKey is NEKXOEGZWNMGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4.C19H20F3NO2.2ClH/c1-5-26-21-10-9-17(14-22(21)27-6-2)13-20-19-16-24(29-8-4)23(28-7-3)15-18(19)11-12-25-20;1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16;;/h9-12,14-16H,5-8,13H2,1-4H3;2-9,13-14,23H,10-12H2,1H3;2*1H.
What are the key properties of 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride?
1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride has a molecular weight of 819.80 g/mol, XLogP of not available, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxyisoquinoline;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate;dihydrochloride is sourced from PubChem (CID 117595879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).