benzyl-hexadecyl-dimethylazanium;hydrobromide

C25H47BrN+ — CID 174689063

IUPACbenzyl-hexadecyl-dimethylazanium;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C25H46N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;
InChIKeyDLNWMWYCSOQYSQ-UHFFFAOYSA-N
MW441.56 g/mol
LogP8.32
Rot. Bonds17

About benzyl-hexadecyl-dimethylazanium;hydrobromide

benzyl-hexadecyl-dimethylazanium;hydrobromide (PubChem CID 174689063) has the molecular formula C25H47BrN+ and a molecular weight of 441.56 g/mol. Its IUPAC name is benzyl-hexadecyl-dimethylazanium;hydrobromide.

Molecular Properties

Compound Namebenzyl-hexadecyl-dimethylazanium;hydrobromide
PubChem CID174689063
Molecular FormulaC25H47BrN+
Molecular Weight441.56 g/mol
Exact Mass440.29
IUPAC Namebenzyl-hexadecyl-dimethylazanium;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C25H46N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;
InChIKeyDLNWMWYCSOQYSQ-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-dimethyl-octylazanium;benzyl-dodecyl-dimethylazanium;difluoride
CID 162146991
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
lithium;benzyl-dimethyl-octadecylazanium;hydride
CID 174582976
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
CID 175396527
CID 175396527
benzyl-dodecyl-dimethylazanium;fluoroform
CID 174938742

Frequently Asked Questions

What is the IUPAC name of benzyl-hexadecyl-dimethylazanium;hydrobromide?
The IUPAC name of benzyl-hexadecyl-dimethylazanium;hydrobromide (CID 174689063) is benzyl-hexadecyl-dimethylazanium;hydrobromide.
What is the SMILES notation for benzyl-hexadecyl-dimethylazanium;hydrobromide?
The canonical SMILES for benzyl-hexadecyl-dimethylazanium;hydrobromide is Br.CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-hexadecyl-dimethylazanium;hydrobromide?
The InChIKey is DLNWMWYCSOQYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;.
What are the key properties of benzyl-hexadecyl-dimethylazanium;hydrobromide?
benzyl-hexadecyl-dimethylazanium;hydrobromide has a molecular weight of 441.56 g/mol, XLogP of 8.32, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexadecyl-dimethylazanium;hydrobromide is sourced from PubChem (CID 174689063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).