benzyl-hexacosan-11-yl-dimethylazanium bromide

C35H66BrN — CID 175079917

IUPACbenzyl-hexacosan-11-yl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C35H66N.BrH/c1-5-7-9-11-13-15-16-17-18-19-21-23-28-32-35(31-27-22-20-14-12-10-8-6-2)36(3,4)33-34-29-25-24-26-30-34;/h24-26,29-30,35H,5-23,27-28,31-33H2,1-4H3;1H/q+1;/p-1
InChIKeyWNTDRPRWZRBNQI-UHFFFAOYSA-M
MW580.82 g/mol
LogP8.65
Rot. Bonds26

About benzyl-hexacosan-11-yl-dimethylazanium bromide

benzyl-hexacosan-11-yl-dimethylazanium bromide (PubChem CID 175079917) has the molecular formula C35H66BrN and a molecular weight of 580.82 g/mol. Its IUPAC name is benzyl-hexacosan-11-yl-dimethylazanium bromide.

Molecular Properties

Compound Namebenzyl-hexacosan-11-yl-dimethylazanium bromide
PubChem CID175079917
Molecular FormulaC35H66BrN
Molecular Weight580.82 g/mol
Exact Mass579.44
IUPAC Namebenzyl-hexacosan-11-yl-dimethylazanium bromide
SMILESCCCCCCCCCCCCCCCC(CCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C35H66N.BrH/c1-5-7-9-11-13-15-16-17-18-19-21-23-28-32-35(31-27-22-20-14-12-10-8-6-2)36(3,4)33-34-29-25-24-26-30-34;/h24-26,29-30,35H,5-23,27-28,31-33H2,1-4H3;1H/q+1;/p-1
InChIKeyWNTDRPRWZRBNQI-UHFFFAOYSA-M
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 58.65
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-octacosan-11-ylazanium bromide
CID 175073920
benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
benzyl-dimethyl-tetradecan-2-ylazanium chlorite
CID 139789903
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
CID 174941598
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
benzyl-(henicosan-3-ylamino)-dimethylazanium
CID 174618972
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl-dimethyl-octylazanium
CID 13741
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523

Frequently Asked Questions

What is the IUPAC name of benzyl-hexacosan-11-yl-dimethylazanium bromide?
The IUPAC name of benzyl-hexacosan-11-yl-dimethylazanium bromide (CID 175079917) is benzyl-hexacosan-11-yl-dimethylazanium bromide.
What is the SMILES notation for benzyl-hexacosan-11-yl-dimethylazanium bromide?
The canonical SMILES for benzyl-hexacosan-11-yl-dimethylazanium bromide is CCCCCCCCCCCCCCCC(CCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-hexacosan-11-yl-dimethylazanium bromide?
The InChIKey is WNTDRPRWZRBNQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H66N.BrH/c1-5-7-9-11-13-15-16-17-18-19-21-23-28-32-35(31-27-22-20-14-12-10-8-6-2)36(3,4)33-34-29-25-24-26-30-34;/h24-26,29-30,35H,5-23,27-28,31-33H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-hexacosan-11-yl-dimethylazanium bromide?
benzyl-hexacosan-11-yl-dimethylazanium bromide has a molecular weight of 580.82 g/mol, XLogP of 8.65, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-hexacosan-11-yl-dimethylazanium bromide is sourced from PubChem (CID 175079917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).