benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride

C23H40ClN — CID 142666827

IUPACbenzyl-ethenyl-methyl-tridecan-2-ylazanium chloride
SMILESC=C[N+](C)(Cc1ccccc1)C(C)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C23H40N.ClH/c1-5-7-8-9-10-11-12-13-15-18-22(3)24(4,6-2)21-23-19-16-14-17-20-23;/h6,14,16-17,19-20,22H,2,5,7-13,15,18,21H2,1,3-4H3;1H/q+1;/p-1
InChIKeyNRUCHGUGDKCDNZ-UHFFFAOYSA-M
MW366.03 g/mol
LogP4.09
Rot. Bonds14

About benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride

benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride (PubChem CID 142666827) has the molecular formula C23H40ClN and a molecular weight of 366.03 g/mol. Its IUPAC name is benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride.

Molecular Properties

Compound Namebenzyl-ethenyl-methyl-tridecan-2-ylazanium chloride
PubChem CID142666827
Molecular FormulaC23H40ClN
Molecular Weight366.03 g/mol
Exact Mass365.28
IUPAC Namebenzyl-ethenyl-methyl-tridecan-2-ylazanium chloride
SMILESC=C[N+](C)(Cc1ccccc1)C(C)CCCCCCCCCCC.[Cl-]
InChIInChI=1S/C23H40N.ClH/c1-5-7-8-9-10-11-12-13-15-18-22(3)24(4,6-2)21-23-19-16-14-17-20-23;/h6,14,16-17,19-20,22H,2,5,7-13,15,18,21H2,1,3-4H3;1H/q+1;/p-1
InChIKeyNRUCHGUGDKCDNZ-UHFFFAOYSA-M
XLogP4.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.03
LogP ≤ 54.09
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-tetradecan-2-ylazanium chlorite
CID 139789903
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
CID 174941598
benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024
benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920
benzyl-methyl-octyl-propan-2-ylazanium chloride
CID 162516687
benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
CID 19898338
benzyl-decyl-dimethylphosphanium chloride
CID 67153395
benzyl-(7-hydroxydodecyl)-dimethylazanium chloride
CID 171616615
benzyl-but-3-enyl-dodecyl-methylazanium chloride
CID 87157905

Frequently Asked Questions

What is the IUPAC name of benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride?
The IUPAC name of benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride (CID 142666827) is benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride.
What is the SMILES notation for benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride?
The canonical SMILES for benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride is C=C[N+](C)(Cc1ccccc1)C(C)CCCCCCCCCCC.[Cl-].
What is the InChIKey of benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride?
The InChIKey is NRUCHGUGDKCDNZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40N.ClH/c1-5-7-8-9-10-11-12-13-15-18-22(3)24(4,6-2)21-23-19-16-14-17-20-23;/h6,14,16-17,19-20,22H,2,5,7-13,15,18,21H2,1,3-4H3;1H/q+1;/p-1.
What are the key properties of benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride?
benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride has a molecular weight of 366.03 g/mol, XLogP of 4.09, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride is sourced from PubChem (CID 142666827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).