benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride

C23H34ClN — CID 88779822

IUPACbenzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride
SMILESCCCCC(CCC)c1ccccc1[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H34N.ClH/c1-5-7-16-21(13-6-2)22-17-11-12-18-23(22)24(3,4)19-20-14-9-8-10-15-20;/h8-12,14-15,17-18,21H,5-7,13,16,19H2,1-4H3;1H/q+1;/p-1
InChIKeyUWAJSQWDEYRZJB-UHFFFAOYSA-M
MW359.99 g/mol
LogP3.53
Rot. Bonds9

About benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride

benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride (PubChem CID 88779822) has the molecular formula C23H34ClN and a molecular weight of 359.99 g/mol. Its IUPAC name is benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride
PubChem CID88779822
Molecular FormulaC23H34ClN
Molecular Weight359.99 g/mol
Exact Mass359.24
IUPAC Namebenzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride
SMILESCCCCC(CCC)c1ccccc1[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C23H34N.ClH/c1-5-7-16-21(13-6-2)22-17-11-12-18-23(22)24(3,4)19-20-14-9-8-10-15-20;/h8-12,14-15,17-18,21H,5-7,13,16,19H2,1-4H3;1H/q+1;/p-1
InChIKeyUWAJSQWDEYRZJB-UHFFFAOYSA-M
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.99
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-dodecan-4-ylphenyl)-trimethylazanium
CID 155776713
benzyl-bis(2-ethylhexyl)-methylazanium
CID 21149842
benzyl-(2-hexylphenyl)-dimethylazanium fluoride
CID 88826911
2,6-di(heptan-4-yl)aniline;2,6-di(nonan-5-yl)aniline
CID 161487195
1-ethenyl-2-octan-4-ylbenzene
CID 143490700
1,2,3-tri(nonan-4-yl)benzene
CID 57102647
benzyl-(2,4-diethyloctyl)-dimethylazanium chloride
CID 139299496
sodium 2-octan-4-ylbenzenesulfonate
CID 90257128
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride?
The IUPAC name of benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride (CID 88779822) is benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride.
What is the SMILES notation for benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride?
The canonical SMILES for benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride is CCCCC(CCC)c1ccccc1[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride?
The InChIKey is UWAJSQWDEYRZJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H34N.ClH/c1-5-7-16-21(13-6-2)22-17-11-12-18-23(22)24(3,4)19-20-14-9-8-10-15-20;/h8-12,14-15,17-18,21H,5-7,13,16,19H2,1-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride?
benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride has a molecular weight of 359.99 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(2-octan-4-ylphenyl)azanium chloride is sourced from PubChem (CID 88779822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).