benzyl-dodecyl-dimethylazanium bromide

C21H38BrN — CID 23705

IUPACbenzyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyKHSLHYAUZSPBIU-UHFFFAOYSA-M
MW384.45 g/mol
LogP3.19
Rot. Bonds13

About benzyl-dodecyl-dimethylazanium bromide

benzyl-dodecyl-dimethylazanium bromide (PubChem CID 23705) has the molecular formula C21H38BrN and a molecular weight of 384.45 g/mol. Its IUPAC name is benzyl-dodecyl-dimethylazanium bromide.

Molecular Properties

Compound Namebenzyl-dodecyl-dimethylazanium bromide
PubChem CID23705
Molecular FormulaC21H38BrN
Molecular Weight384.45 g/mol
Exact Mass383.22
IUPAC Namebenzyl-dodecyl-dimethylazanium bromide
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyKHSLHYAUZSPBIU-UHFFFAOYSA-M
XLogP3.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.19
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

tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
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
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
CID 175396527
CID 175396527

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-dimethylazanium bromide?
The IUPAC name of benzyl-dodecyl-dimethylazanium bromide (CID 23705) is benzyl-dodecyl-dimethylazanium bromide.
What is the SMILES notation for benzyl-dodecyl-dimethylazanium bromide?
The canonical SMILES for benzyl-dodecyl-dimethylazanium bromide is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-dodecyl-dimethylazanium bromide?
The InChIKey is KHSLHYAUZSPBIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-dodecyl-dimethylazanium bromide?
benzyl-dodecyl-dimethylazanium bromide has a molecular weight of 384.45 g/mol, XLogP of 3.19, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-dimethylazanium bromide is sourced from PubChem (CID 23705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).