1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide

C14H17BrN2 — CID 650664

IUPAC1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H17N2.BrH/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13;/h3-11H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyDLQQZLHDSORQJZ-UHFFFAOYSA-M
MW293.21 g/mol
LogP-0.91
Rot. Bonds3

About 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide

1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide (PubChem CID 650664) has the molecular formula C14H17BrN2 and a molecular weight of 293.21 g/mol. Its IUPAC name is 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide.

Molecular Properties

Compound Name1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide
PubChem CID650664
Molecular FormulaC14H17BrN2
Molecular Weight293.21 g/mol
Exact Mass292.06
IUPAC Name1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H17N2.BrH/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13;/h3-11H,12H2,1-2H3;1H/q+1;/p-1
InChIKeyDLQQZLHDSORQJZ-UHFFFAOYSA-M
XLogP-0.91
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide (CID 650664) is 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide is CN(C)c1cc[n+](Cc2ccccc2)cc1.[Br-].
What is the InChIKey of 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide?
The InChIKey is DLQQZLHDSORQJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N2.BrH/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13;/h3-11H,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide?
1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide has a molecular weight of 293.21 g/mol, XLogP of -0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N,N-dimethylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 650664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).