benzyl-dimethyl-octacosan-11-ylazanium bromide

C37H70BrN — CID 175073920

IUPACbenzyl-dimethyl-octacosan-11-ylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C37H70N.BrH/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-37(33-29-24-22-14-12-10-8-6-2)38(3,4)35-36-31-27-26-28-32-36;/h26-28,31-32,37H,5-25,29-30,33-35H2,1-4H3;1H/q+1;/p-1
InChIKeyBDBLIMOAPJCLLW-UHFFFAOYSA-M
MW608.88 g/mol
LogP9.43
Rot. Bonds28

About benzyl-dimethyl-octacosan-11-ylazanium bromide

benzyl-dimethyl-octacosan-11-ylazanium bromide (PubChem CID 175073920) has the molecular formula C37H70BrN and a molecular weight of 608.88 g/mol. Its IUPAC name is benzyl-dimethyl-octacosan-11-ylazanium bromide.

Molecular Properties

Compound Namebenzyl-dimethyl-octacosan-11-ylazanium bromide
PubChem CID175073920
Molecular FormulaC37H70BrN
Molecular Weight608.88 g/mol
Exact Mass607.47
IUPAC Namebenzyl-dimethyl-octacosan-11-ylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-]
InChIInChI=1S/C37H70N.BrH/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-37(33-29-24-22-14-12-10-8-6-2)38(3,4)35-36-31-27-26-28-32-36;/h26-28,31-32,37H,5-25,29-30,33-35H2,1-4H3;1H/q+1;/p-1
InChIKeyBDBLIMOAPJCLLW-UHFFFAOYSA-M
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.88
LogP ≤ 59.43
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-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
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-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-octacosan-11-ylazanium bromide?
The IUPAC name of benzyl-dimethyl-octacosan-11-ylazanium bromide (CID 175073920) is benzyl-dimethyl-octacosan-11-ylazanium bromide.
What is the SMILES notation for benzyl-dimethyl-octacosan-11-ylazanium bromide?
The canonical SMILES for benzyl-dimethyl-octacosan-11-ylazanium bromide is CCCCCCCCCCCCCCCCCC(CCCCCCCCCC)[N+](C)(C)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-dimethyl-octacosan-11-ylazanium bromide?
The InChIKey is BDBLIMOAPJCLLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H70N.BrH/c1-5-7-9-11-13-15-16-17-18-19-20-21-23-25-30-34-37(33-29-24-22-14-12-10-8-6-2)38(3,4)35-36-31-27-26-28-32-36;/h26-28,31-32,37H,5-25,29-30,33-35H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-octacosan-11-ylazanium bromide?
benzyl-dimethyl-octacosan-11-ylazanium bromide has a molecular weight of 608.88 g/mol, XLogP of 9.43, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-octacosan-11-ylazanium bromide is sourced from PubChem (CID 175073920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).