6-benzyl-1,6-naphthyridin-6-ium bromide

C15H13BrN2 — CID 13193865

IUPAC6-benzyl-1,6-naphthyridin-6-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3ncccc3c2)cc1
InChIInChI=1S/C15H13N2.BrH/c1-2-5-13(6-3-1)11-17-10-8-15-14(12-17)7-4-9-16-15;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyRZAFRZXBKIOOTF-UHFFFAOYSA-M
MW301.19 g/mol
LogP-0.43
Rot. Bonds2

About 6-benzyl-1,6-naphthyridin-6-ium bromide

6-benzyl-1,6-naphthyridin-6-ium bromide (PubChem CID 13193865) has the molecular formula C15H13BrN2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 6-benzyl-1,6-naphthyridin-6-ium bromide.

Molecular Properties

Compound Name6-benzyl-1,6-naphthyridin-6-ium bromide
PubChem CID13193865
Molecular FormulaC15H13BrN2
Molecular Weight301.19 g/mol
Exact Mass300.03
IUPAC Name6-benzyl-1,6-naphthyridin-6-ium bromide
SMILES[Br-].c1ccc(C[n+]2ccc3ncccc3c2)cc1
InChIInChI=1S/C15H13N2.BrH/c1-2-5-13(6-3-1)11-17-10-8-15-14(12-17)7-4-9-16-15;/h1-10,12H,11H2;1H/q+1;/p-1
InChIKeyRZAFRZXBKIOOTF-UHFFFAOYSA-M
XLogP-0.43
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 5-0.43
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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Related Compounds

2-benzylisoquinolin-2-ium bromide
CID 10968580
benzylbenzene;quinoline
CID 157081554
ethane;ethylbenzene;quinoline
CID 143401699
bromomethylbenzene;quinoline
CID 23497775
1,3-dibenzylpyrazin-1-ium
CID 139737328
2-benzylisoquinolin-2-ium-8-thiol
CID 139739856
quinoline
CID 76974643
ethane;ethylbenzene;6-ethylquinoline
CID 143817758
quinoline;silver
CID 88761492
osmium(2+);quinoline
CID 158407120
CID 175273158
CID 175273158
1-benzyl-3-[8-(1-benzylpyridin-1-ium-3-yl)naphthalen-1-yl]pyridin-1-ium
CID 10532413

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1,6-naphthyridin-6-ium bromide?
The IUPAC name of 6-benzyl-1,6-naphthyridin-6-ium bromide (CID 13193865) is 6-benzyl-1,6-naphthyridin-6-ium bromide.
What is the SMILES notation for 6-benzyl-1,6-naphthyridin-6-ium bromide?
The canonical SMILES for 6-benzyl-1,6-naphthyridin-6-ium bromide is [Br-].c1ccc(C[n+]2ccc3ncccc3c2)cc1.
What is the InChIKey of 6-benzyl-1,6-naphthyridin-6-ium bromide?
The InChIKey is RZAFRZXBKIOOTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13N2.BrH/c1-2-5-13(6-3-1)11-17-10-8-15-14(12-17)7-4-9-16-15;/h1-10,12H,11H2;1H/q+1;/p-1.
What are the key properties of 6-benzyl-1,6-naphthyridin-6-ium bromide?
6-benzyl-1,6-naphthyridin-6-ium bromide has a molecular weight of 301.19 g/mol, XLogP of -0.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1,6-naphthyridin-6-ium bromide is sourced from PubChem (CID 13193865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).