[3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride

C18H17ClF3N3O2 — CID 146109845

IUPAC[3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)Oc1cccc(-c2c[n+]3cc(C(F)(F)F)ccc3n2C)c1.[Cl-]
InChIInChI=1S/C18H17F3N3O2.ClH/c1-22(2)17(25)26-14-6-4-5-12(9-14)15-11-24-10-13(18(19,20)21)7-8-16(24)23(15)3;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyLTNPREFDHNSTOR-UHFFFAOYSA-M
MW399.80 g/mol
LogP0.51
Rot. Bonds2

About [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride

[3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride (PubChem CID 146109845) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride.

Molecular Properties

Compound Name[3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride
PubChem CID146109845
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name[3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)Oc1cccc(-c2c[n+]3cc(C(F)(F)F)ccc3n2C)c1.[Cl-]
InChIInChI=1S/C18H17F3N3O2.ClH/c1-22(2)17(25)26-14-6-4-5-12(9-14)15-11-24-10-13(18(19,20)21)7-8-16(24)23(15)3;/h4-11H,1-3H3;1H/q+1;/p-1
InChIKeyLTNPREFDHNSTOR-UHFFFAOYSA-M
XLogP0.51
TPSA38.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[4-(trifluoromethyl)phenoxy]propoxy]phenyl] N,N-dimethylcarbamate
CID 50924219
(1,2-dimethylimidazo[1,2-a]pyridin-4-ium-7-yl) N,N-dimethylcarbamate
CID 852447
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
[3-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl] N,N-dimethylcarbamate
CID 68874990
(3-phenylphenyl) N-methyl-N-[(3S)-2-oxoazetidin-3-yl]carbamate
CID 140705550
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;bromide;hydrate
CID 177003345
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[3-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl] acetate
CID 162535130
[3-(trifluoromethyl)phenyl] N-methyl-N-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]carbamate
CID 46209317
4-(dimethylamino)-3-[3-(trifluoromethyl)phenoxy]but-3-en-2-one
CID 170621674
[3-[4-(trifluoromethyl)phenyl]phenyl] hydrogen sulfate
CID 69045913
[3-(dimethylcarbamoyloxy)phenyl]-diethyl-methylazanium
CID 22622

Frequently Asked Questions

What is the IUPAC name of [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride?
The IUPAC name of [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride (CID 146109845) is [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride.
What is the SMILES notation for [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride?
The canonical SMILES for [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride is CN(C)C(=O)Oc1cccc(-c2c[n+]3cc(C(F)(F)F)ccc3n2C)c1.[Cl-].
What is the InChIKey of [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride?
The InChIKey is LTNPREFDHNSTOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F3N3O2.ClH/c1-22(2)17(25)26-14-6-4-5-12(9-14)15-11-24-10-13(18(19,20)21)7-8-16(24)23(15)3;/h4-11H,1-3H3;1H/q+1;/p-1.
What are the key properties of [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride?
[3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride has a molecular weight of 399.80 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-yl]phenyl] N,N-dimethylcarbamate chloride is sourced from PubChem (CID 146109845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).