1-benzylquinolin-1-ium-3-carboximidate;hydrochloride

C17H15ClN2O — CID 171374928

IUPAC1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])c1cc2ccccc2[n+](Cc2ccccc2)c1
InChIInChI=1S/C17H14N2O.ClH/c18-17(20)15-10-14-8-4-5-9-16(14)19(12-15)11-13-6-2-1-3-7-13;/h1-10,12H,11H2,(H-,18,20);1H
InChIKeyUURCZQQAPRTIQB-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.28
Rot. Bonds3

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

1-benzylquinolin-1-ium-3-carboximidate;hydrochloride (PubChem CID 171374928) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride.

Molecular Properties

Compound Name1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
PubChem CID171374928
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\[O-])c1cc2ccccc2[n+](Cc2ccccc2)c1
InChIInChI=1S/C17H14N2O.ClH/c18-17(20)15-10-14-8-4-5-9-16(14)19(12-15)11-13-6-2-1-3-7-13;/h1-10,12H,11H2,(H-,18,20);1H
InChIKeyUURCZQQAPRTIQB-UHFFFAOYSA-N
XLogP2.28
TPSA50.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.28
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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Related Compounds

1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide
CID 171374505
1-benzyl-3-bromoquinolin-1-ium bromide
CID 24892266
4-(1-benzylquinolin-1-ium-3-yl)butan-1-ol iodide
CID 134821126
1-benzyl-3-fluoroquinolin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139743174
methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide
CID 134821112
1-benzylquinolin-1-ium;1,1,2,2-tetraphenylethane-1,2-diol
CID 162212914
benzene-1,4-dicarboximidate;iron(2+);hydrochloride
CID 175040319
2-benzyl-3-bromoisoquinolin-2-ium
CID 139739368
1-[(4-fluorophenyl)methyl]quinolin-1-ium-3-carbonitrile
CID 14114389
1-benzylquinolin-1-ium-6-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741851
2-phenylethanimidate
CID 23369568
1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride
CID 138399202

Frequently Asked Questions

What is the IUPAC name of 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride?
The IUPAC name of 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride (CID 171374928) is 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride.
What is the SMILES notation for 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride?
The canonical SMILES for 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride is Cl.[H]/N=C(\[O-])c1cc2ccccc2[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride?
The InChIKey is UURCZQQAPRTIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O.ClH/c18-17(20)15-10-14-8-4-5-9-16(14)19(12-15)11-13-6-2-1-3-7-13;/h1-10,12H,11H2,(H-,18,20);1H.
What are the key properties of 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride?
1-benzylquinolin-1-ium-3-carboximidate;hydrochloride has a molecular weight of 298.77 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylquinolin-1-ium-3-carboximidate;hydrochloride is sourced from PubChem (CID 171374928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).