[3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride

C17H18ClN3O2 — CID 46889713

IUPAC[3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)Oc1cccc(-c2c[n+]3ccccc3n2C)c1.[Cl-]
InChIInChI=1S/C17H18N3O2.ClH/c1-18(2)17(21)22-14-8-6-7-13(11-14)15-12-20-10-5-4-9-16(20)19(15)3;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyLCUVZRYJYQEICF-UHFFFAOYSA-M
MW331.80 g/mol
LogP-0.50
Rot. Bonds2

About [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride

[3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride (PubChem CID 46889713) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride.

Molecular Properties

Compound Name[3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride
PubChem CID46889713
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name[3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride
SMILESCN(C)C(=O)Oc1cccc(-c2c[n+]3ccccc3n2C)c1.[Cl-]
InChIInChI=1S/C17H18N3O2.ClH/c1-18(2)17(21)22-14-8-6-7-13(11-14)15-12-20-10-5-4-9-16(20)19(15)3;/h4-12H,1-3H3;1H/q+1;/p-1
InChIKeyLCUVZRYJYQEICF-UHFFFAOYSA-M
XLogP-0.50
TPSA38.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 5-0.50
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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Frequently Asked Questions

What is the IUPAC name of [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride?
The IUPAC name of [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride (CID 46889713) is [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride.
What is the SMILES notation for [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride?
The canonical SMILES for [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride is CN(C)C(=O)Oc1cccc(-c2c[n+]3ccccc3n2C)c1.[Cl-].
What is the InChIKey of [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride?
The InChIKey is LCUVZRYJYQEICF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N3O2.ClH/c1-18(2)17(21)22-14-8-6-7-13(11-14)15-12-20-10-5-4-9-16(20)19(15)3;/h4-12H,1-3H3;1H/q+1;/p-1.
What are the key properties of [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride?
[3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride has a molecular weight of 331.80 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl] N,N-dimethylcarbamate chloride is sourced from PubChem (CID 46889713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).