1-hexadecylquinoxalin-1-ium bromide

C24H39BrN2 — CID 139756778

IUPAC1-hexadecylquinoxalin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccnc2ccccc21.[Br-]
InChIInChI=1S/C24H39N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-22-20-25-23-18-15-16-19-24(23)26;/h15-16,18-20,22H,2-14,17,21H2,1H3;1H/q+1;/p-1
InChIKeyNPLAYSFXOGPYJY-UHFFFAOYSA-M
MW435.49 g/mol
LogP4.01
Rot. Bonds15

About 1-hexadecylquinoxalin-1-ium bromide

1-hexadecylquinoxalin-1-ium bromide (PubChem CID 139756778) has the molecular formula C24H39BrN2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-hexadecylquinoxalin-1-ium bromide.

Molecular Properties

Compound Name1-hexadecylquinoxalin-1-ium bromide
PubChem CID139756778
Molecular FormulaC24H39BrN2
Molecular Weight435.49 g/mol
Exact Mass434.23
IUPAC Name1-hexadecylquinoxalin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccnc2ccccc21.[Br-]
InChIInChI=1S/C24H39N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-22-20-25-23-18-15-16-19-24(23)26;/h15-16,18-20,22H,2-14,17,21H2,1H3;1H/q+1;/p-1
InChIKeyNPLAYSFXOGPYJY-UHFFFAOYSA-M
XLogP4.01
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-octadecyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 10254975
1-nonyl-2-pyridin-2-ylpyridin-1-ium bromide
CID 11726206
4-methyl-1-pentylquinolin-1-ium
CID 86110329
1-decyl-2-fluoropyrimidin-1-ium bromide
CID 70420702
1-pentadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10003749
1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10367049
1-decyl-2-fluoropyrimidin-1-ium
CID 70420703
1-decyl-2-octylpyridin-1-ium chloride
CID 67784709
2-decyl-1-[6-(2-decylpyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
CID 175685303
1-(8-quinolin-1-ium-1-yloctyl)quinolin-1-ium dibromide
CID 54581375
2-bromo-1-octadecylpyridin-1-ium
CID 159905409
1-dodecyl-2-ethylpyridin-1-ium
CID 57483554

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylquinoxalin-1-ium bromide?
The IUPAC name of 1-hexadecylquinoxalin-1-ium bromide (CID 139756778) is 1-hexadecylquinoxalin-1-ium bromide.
What is the SMILES notation for 1-hexadecylquinoxalin-1-ium bromide?
The canonical SMILES for 1-hexadecylquinoxalin-1-ium bromide is CCCCCCCCCCCCCCCC[n+]1ccnc2ccccc21.[Br-].
What is the InChIKey of 1-hexadecylquinoxalin-1-ium bromide?
The InChIKey is NPLAYSFXOGPYJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H39N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-26-22-20-25-23-18-15-16-19-24(23)26;/h15-16,18-20,22H,2-14,17,21H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecylquinoxalin-1-ium bromide?
1-hexadecylquinoxalin-1-ium bromide has a molecular weight of 435.49 g/mol, XLogP of 4.01, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylquinoxalin-1-ium bromide is sourced from PubChem (CID 139756778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).