1-methylpyridin-1-ium-3-carboximidate;hydrochloride

C7H9ClN2O — CID 46832345

IUPAC1-methylpyridin-1-ium-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])c1ccc[n+](C)c1
InChIInChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
InChIKeyBWVDQVQUNNBTLK-UHFFFAOYSA-N
MW172.62 g/mol
LogP-0.38
Rot. Bonds1

About 1-methylpyridin-1-ium-3-carboximidate;hydrochloride

1-methylpyridin-1-ium-3-carboximidate;hydrochloride (PubChem CID 46832345) has the molecular formula C7H9ClN2O and a molecular weight of 172.62 g/mol. Its IUPAC name is 1-methylpyridin-1-ium-3-carboximidate;hydrochloride.

Molecular Properties

Compound Name1-methylpyridin-1-ium-3-carboximidate;hydrochloride
PubChem CID46832345
Molecular FormulaC7H9ClN2O
Molecular Weight172.62 g/mol
Exact Mass172.04
IUPAC Name1-methylpyridin-1-ium-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])c1ccc[n+](C)c1
InChIInChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H
InChIKeyBWVDQVQUNNBTLK-UHFFFAOYSA-N
XLogP-0.38
TPSA50.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.62
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methylpyridin-1-ium-3-carboximidate;hydrochloride?
The IUPAC name of 1-methylpyridin-1-ium-3-carboximidate;hydrochloride (CID 46832345) is 1-methylpyridin-1-ium-3-carboximidate;hydrochloride.
What is the SMILES notation for 1-methylpyridin-1-ium-3-carboximidate;hydrochloride?
The canonical SMILES for 1-methylpyridin-1-ium-3-carboximidate;hydrochloride is Cl.[H]/N=C(\[O-])c1ccc[n+](C)c1.
What is the InChIKey of 1-methylpyridin-1-ium-3-carboximidate;hydrochloride?
The InChIKey is BWVDQVQUNNBTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.ClH/c1-9-4-2-3-6(5-9)7(8)10;/h2-5H,1H3,(H-,8,10);1H.
What are the key properties of 1-methylpyridin-1-ium-3-carboximidate;hydrochloride?
1-methylpyridin-1-ium-3-carboximidate;hydrochloride has a molecular weight of 172.62 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyridin-1-ium-3-carboximidate;hydrochloride is sourced from PubChem (CID 46832345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).