methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride

C16H16ClN3O2 — CID 46889784

IUPACmethyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride
SMILESCOC(=O)Nc1ccc2n(C)c(-c3ccccc3)c[n+]2c1.[Cl-]
InChIInChI=1S/C16H15N3O2.ClH/c1-18-14(12-6-4-3-5-7-12)11-19-10-13(8-9-15(18)19)17-16(20)21-2;/h3-11H,1-2H3;1H
InChIKeyZTZYKDOKJGJXJN-UHFFFAOYSA-N
MW317.78 g/mol
LogP-0.39
Rot. Bonds2

About methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride

methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride (PubChem CID 46889784) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride.

Molecular Properties

Compound Namemethyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride
PubChem CID46889784
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Namemethyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride
SMILESCOC(=O)Nc1ccc2n(C)c(-c3ccccc3)c[n+]2c1.[Cl-]
InChIInChI=1S/C16H15N3O2.ClH/c1-18-14(12-6-4-3-5-7-12)11-19-10-13(8-9-15(18)19)17-16(20)21-2;/h3-11H,1-2H3;1H
InChIKeyZTZYKDOKJGJXJN-UHFFFAOYSA-N
XLogP-0.39
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
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 methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride?
The IUPAC name of methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride (CID 46889784) is methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride.
What is the SMILES notation for methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride?
The canonical SMILES for methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride is COC(=O)Nc1ccc2n(C)c(-c3ccccc3)c[n+]2c1.[Cl-].
What is the InChIKey of methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride?
The InChIKey is ZTZYKDOKJGJXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.ClH/c1-18-14(12-6-4-3-5-7-12)11-19-10-13(8-9-15(18)19)17-16(20)21-2;/h3-11H,1-2H3;1H.
What are the key properties of methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride?
methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride has a molecular weight of 317.78 g/mol, XLogP of -0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-methyl-2-phenylimidazo[1,2-a]pyridin-4-ium-6-yl)carbamate chloride is sourced from PubChem (CID 46889784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).