1-benzylpyridin-1-ium-2,4-diamine;hydrochloride

C12H15ClN3+ — CID 162218182

IUPAC1-benzylpyridin-1-ium-2,4-diamine;hydrochloride
SMILESCl.Nc1cc[n+](Cc2ccccc2)c(N)c1
InChIInChI=1S/C12H13N3.ClH/c13-11-6-7-15(12(14)8-11)9-10-4-2-1-3-5-10;/h1-8H,9H2,(H3,13,14);1H/p+1
InChIKeyWCBFZPBQALOJCS-UHFFFAOYSA-O
MW236.73 g/mol
LogP1.61
Rot. Bonds2

About 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride

1-benzylpyridin-1-ium-2,4-diamine;hydrochloride (PubChem CID 162218182) has the molecular formula C12H15ClN3+ and a molecular weight of 236.73 g/mol. Its IUPAC name is 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name1-benzylpyridin-1-ium-2,4-diamine;hydrochloride
PubChem CID162218182
Molecular FormulaC12H15ClN3+
Molecular Weight236.73 g/mol
Exact Mass236.09
IUPAC Name1-benzylpyridin-1-ium-2,4-diamine;hydrochloride
SMILESCl.Nc1cc[n+](Cc2ccccc2)c(N)c1
InChIInChI=1S/C12H13N3.ClH/c13-11-6-7-15(12(14)8-11)9-10-4-2-1-3-5-10;/h1-8H,9H2,(H3,13,14);1H/p+1
InChIKeyWCBFZPBQALOJCS-UHFFFAOYSA-O
XLogP1.61
TPSA55.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.73
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride
CID 158844166
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
1-benzylquinolin-1-ium-4-amine
CID 100926181
1-benzyl-2,4-dichloropyridin-1-ium
CID 139731587
1-benzylpyridazin-1-ium-4-amine
CID 21449799
1-benzyl-2-dodecyl-4-methylpyridin-1-ium
CID 158180225
1,2-dibenzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102266742
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
3-benzyl-2-phenyl-1H-imidazol-3-ium;hydrochloride
CID 172758395
1-benzylpyridin-1-ium-2-sulfonate
CID 18965746
1-benzylpyridin-1-ium;copper
CID 175162288
4-(2-phenylethyl)benzene-1,3-diamine;dihydrochloride
CID 68567088

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride?
The IUPAC name of 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride (CID 162218182) is 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride.
What is the SMILES notation for 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride?
The canonical SMILES for 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride is Cl.Nc1cc[n+](Cc2ccccc2)c(N)c1.
What is the InChIKey of 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride?
The InChIKey is WCBFZPBQALOJCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3.ClH/c13-11-6-7-15(12(14)8-11)9-10-4-2-1-3-5-10;/h1-8H,9H2,(H3,13,14);1H/p+1.
What are the key properties of 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride?
1-benzylpyridin-1-ium-2,4-diamine;hydrochloride has a molecular weight of 236.73 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyridin-1-ium-2,4-diamine;hydrochloride is sourced from PubChem (CID 162218182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).