1-benzylquinolin-1-ium-4-amine

C16H15N2+ — CID 100926181

IUPAC1-benzylquinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H14N2/c17-15-10-11-18(12-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-11,17H,12H2/p+1
InChIKeyDWOLBPRHHKLRRJ-UHFFFAOYSA-O
MW235.31 g/mol
LogP2.76
Rot. Bonds2

About 1-benzylquinolin-1-ium-4-amine

1-benzylquinolin-1-ium-4-amine (PubChem CID 100926181) has the molecular formula C16H15N2+ and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-benzylquinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-benzylquinolin-1-ium-4-amine
PubChem CID100926181
Molecular FormulaC16H15N2+
Molecular Weight235.31 g/mol
Exact Mass235.12
IUPAC Name1-benzylquinolin-1-ium-4-amine
SMILESNc1cc[n+](Cc2ccccc2)c2ccccc12
InChIInChI=1S/C16H14N2/c17-15-10-11-18(12-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-11,17H,12H2/p+1
InChIKeyDWOLBPRHHKLRRJ-UHFFFAOYSA-O
XLogP2.76
TPSA29.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[2-[4-[(4-aminoquinolin-1-ium-1-yl)methyl]phenyl]ethynyl]phenyl]methyl]quinolin-1-ium-4-amine dibromide
CID 10841976
1-[8-(4-aminoquinolin-1-ium-1-yl)octyl]quinolin-1-ium-4-amine
CID 10842005
6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide
CID 71348485
methyl 1-benzylquinolin-1-ium-4-carboxylate
CID 134821073
1-benzyl-4-[(3-methyl-1,3-benzothiaphosphol-2-ylidene)methyl]quinolin-1-ium
CID 149197636
1-[10-(4-aminoquinolin-1-ium-1-yl)decyl]quinolin-1-ium-4-amine;bis(2,2,2-trifluoroacetate);bis(2,2,2-trifluoroacetic acid);dihydrate
CID 173329587
1-benzylquinolin-1-ium-4-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742760
2-(4-aminoquinolin-1-ium-1-yl)-N-tert-butylacetamide
CID 3416553
1-benzylpyridin-1-ium-2,4-diamine;hydrochloride
CID 162218182
1-[[3-[3-[(4-anilinoquinolin-1-ium-1-yl)methyl]phenyl]phenyl]methyl]-N-phenylquinolin-1-ium-4-amine
CID 11228088
1-benzyl-2-fluoropyridin-1-ium-4-amine;hydrochloride
CID 158844166
1-benzyl-3,4-dimethylquinolin-1-ium perchlorate
CID 12764673

Frequently Asked Questions

What is the IUPAC name of 1-benzylquinolin-1-ium-4-amine?
The IUPAC name of 1-benzylquinolin-1-ium-4-amine (CID 100926181) is 1-benzylquinolin-1-ium-4-amine.
What is the SMILES notation for 1-benzylquinolin-1-ium-4-amine?
The canonical SMILES for 1-benzylquinolin-1-ium-4-amine is Nc1cc[n+](Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-benzylquinolin-1-ium-4-amine?
The InChIKey is DWOLBPRHHKLRRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2/c17-15-10-11-18(12-13-6-2-1-3-7-13)16-9-5-4-8-14(15)16/h1-11,17H,12H2/p+1.
What are the key properties of 1-benzylquinolin-1-ium-4-amine?
1-benzylquinolin-1-ium-4-amine has a molecular weight of 235.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylquinolin-1-ium-4-amine is sourced from PubChem (CID 100926181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).