benzyl-dodecyl-dimethylazanium

C21H38N+ — CID 8754

💊View drug profile → benzalkonium
IUPACbenzyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H38N/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/q+1
InChIKeyCYDRXTMLKJDRQH-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.18
Rot. Bonds13

About benzyl-dodecyl-dimethylazanium

benzyl-dodecyl-dimethylazanium (PubChem CID 8754) has the molecular formula C21H38N+ and a molecular weight of 304.54 g/mol. Its IUPAC name is benzyl-dodecyl-dimethylazanium.

Molecular Properties

Compound Namebenzyl-dodecyl-dimethylazanium
PubChem CID8754
Molecular FormulaC21H38N+
Molecular Weight304.54 g/mol
Exact Mass304.30
IUPAC Namebenzyl-dodecyl-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C21H38N/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/q+1
InChIKeyCYDRXTMLKJDRQH-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.18
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

Benzalkonium Chloride
CID 3014024
Selegiline Hydrochloride
CID 26758
Selegiline
CID 26757
Benzododecinium Chloride
CID 8753
Pargyline
CID 4688
Phencyclidine
CID 6468
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
CID 1388
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzphetamine
CID 5311017
N-Methylbenzylamine
CID 7669
Benzyldimethylstearylammonium chloride
CID 31204
Benzyltrimethylammonium chloride
CID 5963

Frequently Asked Questions

What is the IUPAC name of benzyl-dodecyl-dimethylazanium?
The IUPAC name of benzyl-dodecyl-dimethylazanium (CID 8754) is benzyl-dodecyl-dimethylazanium.
What is the SMILES notation for benzyl-dodecyl-dimethylazanium?
The canonical SMILES for benzyl-dodecyl-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl-dodecyl-dimethylazanium?
The InChIKey is CYDRXTMLKJDRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N/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/q+1.
What are the key properties of benzyl-dodecyl-dimethylazanium?
benzyl-dodecyl-dimethylazanium has a molecular weight of 304.54 g/mol, XLogP of 6.18, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dodecyl-dimethylazanium is sourced from PubChem (CID 8754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).