[2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate

C27H33F3N2O7 — CID 14750685

IUPAC[2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate
SMILESC[n+]1cccc(C(=O)NCCc2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H32N2O5.C2HF3O2/c1-24(2,3)22(29)31-19-11-10-17(15-20(19)32-23(30)25(4,5)6)12-13-26-21(28)18-9-8-14-27(7)16-18;3-2(4,5)1(6)7/h8-11,14-16H,12-13H2,1-7H3;(H,6,7)
InChIKeyPNSJBFDKTMJDLY-UHFFFAOYSA-N
MW554.56 g/mol
LogP2.69
Rot. Bonds6

About [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate

[2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate (PubChem CID 14750685) has the molecular formula C27H33F3N2O7 and a molecular weight of 554.56 g/mol. Its IUPAC name is [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate
PubChem CID14750685
Molecular FormulaC27H33F3N2O7
Molecular Weight554.56 g/mol
Exact Mass554.22
IUPAC Name[2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate
SMILESC[n+]1cccc(C(=O)NCCc2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H32N2O5.C2HF3O2/c1-24(2,3)22(29)31-19-11-10-17(15-20(19)32-23(30)25(4,5)6)12-13-26-21(28)18-9-8-14-27(7)16-18;3-2(4,5)1(6)7/h8-11,14-16H,12-13H2,1-7H3;(H,6,7)
InChIKeyPNSJBFDKTMJDLY-UHFFFAOYSA-N
XLogP2.69
TPSA125.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-hydroxyphenyl)ethyl]-1-methylpyridin-1-ium-3-carboxamide
CID 3578527
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl acetate
CID 138705846
[2-acetyloxy-4-[2-[(3,4-diacetyloxybenzoyl)amino]ethyl]phenyl] acetate;3,4-diacetyloxybenzoic acid;2-(3,4-diacetyloxyphenyl)acetic acid
CID 157170768
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
4-[[(4-tert-butylphenyl)sulfonylamino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1179288
N-[2-(3,4-diethoxyphenyl)ethyl]-4-sulfamoylbenzamide
CID 26851304
[4-[2-(carbamoylamino)ethyl]-2-propanoyloxyphenyl] propanoate
CID 68919389
4-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide;hydrochloride
CID 119263813
4-(tert-butylsulfamoyl)-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 29292702
N-[2-(3,4-diethoxyphenyl)ethyl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 46535133
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate?
The IUPAC name of [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate (CID 14750685) is [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate is C[n+]1cccc(C(=O)NCCc2ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate?
The InChIKey is PNSJBFDKTMJDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5.C2HF3O2/c1-24(2,3)22(29)31-19-11-10-17(15-20(19)32-23(30)25(4,5)6)12-13-26-21(28)18-9-8-14-27(7)16-18;3-2(4,5)1(6)7/h8-11,14-16H,12-13H2,1-7H3;(H,6,7).
What are the key properties of [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate?
[2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate has a molecular weight of 554.56 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropanoyloxy)-4-[2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl]phenyl] 2,2-dimethylpropanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 14750685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).