6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide

C17H14BrN3 — CID 71348485

IUPAC6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide
SMILESN#Cc1c(N)ccc2c1ccc[n+]2Cc1ccccc1.[Br-]
InChIInChI=1S/C17H14N3.BrH/c18-11-15-14-7-4-10-20(17(14)9-8-16(15)19)12-13-5-2-1-3-6-13;/h1-10H,12,19H2;1H/q+1;/p-1
InChIKeyZPVPEYWSWDTRPB-UHFFFAOYSA-M
MW340.22 g/mol
LogP-0.37
Rot. Bonds2

About 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide

6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide (PubChem CID 71348485) has the molecular formula C17H14BrN3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide.

Molecular Properties

Compound Name6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide
PubChem CID71348485
Molecular FormulaC17H14BrN3
Molecular Weight340.22 g/mol
Exact Mass339.04
IUPAC Name6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide
SMILESN#Cc1c(N)ccc2c1ccc[n+]2Cc1ccccc1.[Br-]
InChIInChI=1S/C17H14N3.BrH/c18-11-15-14-7-4-10-20(17(14)9-8-16(15)19)12-13-5-2-1-3-6-13;/h1-10H,12,19H2;1H/q+1;/p-1
InChIKeyZPVPEYWSWDTRPB-UHFFFAOYSA-M
XLogP-0.37
TPSA53.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide?
The IUPAC name of 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide (CID 71348485) is 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide.
What is the SMILES notation for 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide?
The canonical SMILES for 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide is N#Cc1c(N)ccc2c1ccc[n+]2Cc1ccccc1.[Br-].
What is the InChIKey of 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide?
The InChIKey is ZPVPEYWSWDTRPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N3.BrH/c18-11-15-14-7-4-10-20(17(14)9-8-16(15)19)12-13-5-2-1-3-6-13;/h1-10H,12,19H2;1H/q+1;/p-1.
What are the key properties of 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide?
6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide has a molecular weight of 340.22 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzylquinolin-1-ium-5-carbonitrile bromide is sourced from PubChem (CID 71348485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).