azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride

C23H44Cl2N2 — CID 174941598

IUPACazane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
SMILESC=CC(CCCCCCCCCCC)[N+](C)(C)Cc1ccccc1.Cl.N.[Cl-]
InChIInChI=1S/C23H40N.2ClH.H3N/c1-5-7-8-9-10-11-12-13-17-20-23(6-2)24(3,4)21-22-18-15-14-16-19-22;;;/h6,14-16,18-19,23H,2,5,7-13,17,20-21H2,1,3-4H3;2*1H;1H3/q+1;;;/p-1
InChIKeyAIXMMOYCTAJPCA-UHFFFAOYSA-M
MW419.53 g/mol
LogP4.33
Rot. Bonds14

About azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride

azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride (PubChem CID 174941598) has the molecular formula C23H44Cl2N2 and a molecular weight of 419.53 g/mol. Its IUPAC name is azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride.

Molecular Properties

Compound Nameazane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
PubChem CID174941598
Molecular FormulaC23H44Cl2N2
Molecular Weight419.53 g/mol
Exact Mass418.29
IUPAC Nameazane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride
SMILESC=CC(CCCCCCCCCCC)[N+](C)(C)Cc1ccccc1.Cl.N.[Cl-]
InChIInChI=1S/C23H40N.2ClH.H3N/c1-5-7-8-9-10-11-12-13-17-20-23(6-2)24(3,4)21-22-18-15-14-16-19-22;;;/h6,14-16,18-19,23H,2,5,7-13,17,20-21H2,1,3-4H3;2*1H;1H3/q+1;;;/p-1
InChIKeyAIXMMOYCTAJPCA-UHFFFAOYSA-M
XLogP4.33
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzyl-hexadec-1-en-3-yl-dimethylazanium bromide
CID 141427408
benzyl-dimethyl-octadecan-3-ylazanium
CID 130404888
benzyl-hexacosan-11-yl-dimethylazanium bromide
CID 175079917
benzyl-dimethyl-octacosan-11-ylazanium bromide
CID 175073920
benzyl-ethenyl-methyl-tridecan-2-ylazanium chloride
CID 142666827
benzyl-dimethyl-tetradecan-2-ylazanium chlorite
CID 139789903
dodec-1-en-3-yl(trimethyl)azanium chloride
CID 19848206
2-ethenyltetradecylbenzene
CID 173452613
heptadec-1-en-3-yl(trimethyl)azanium
CID 175545387
azane;benzyl-dimethyl-octadecylazanium;hydrochloride
CID 174832079
2-ethylhexyl-henicos-1-en-3-yl-dimethylazanium chloride
CID 174684458
benzyl-dimethyl-(2-methyltridecyl)azanium
CID 88554024

Frequently Asked Questions

What is the IUPAC name of azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride?
The IUPAC name of azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride (CID 174941598) is azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride.
What is the SMILES notation for azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride?
The canonical SMILES for azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride is C=CC(CCCCCCCCCCC)[N+](C)(C)Cc1ccccc1.Cl.N.[Cl-].
What is the InChIKey of azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride?
The InChIKey is AIXMMOYCTAJPCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40N.2ClH.H3N/c1-5-7-8-9-10-11-12-13-17-20-23(6-2)24(3,4)21-22-18-15-14-16-19-22;;;/h6,14-16,18-19,23H,2,5,7-13,17,20-21H2,1,3-4H3;2*1H;1H3/q+1;;;/p-1.
What are the key properties of azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride?
azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride has a molecular weight of 419.53 g/mol, XLogP of 4.33, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzyl-dimethyl-tetradec-1-en-3-ylazanium;chloride;hydrochloride is sourced from PubChem (CID 174941598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).