benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride

C27H48ClN — CID 19898338

IUPACbenzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC/C=C/[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H48N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-25H,4-18,26H2,1-3H3;1H/q+1;/p-1/b25-22+;
InChIKeyWHBYRKBHHULLEP-OSMRDGEFSA-M
MW422.14 g/mol
LogP5.65
Rot. Bonds18

About benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride

benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride (PubChem CID 19898338) has the molecular formula C27H48ClN and a molecular weight of 422.14 g/mol. Its IUPAC name is benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
PubChem CID19898338
Molecular FormulaC27H48ClN
Molecular Weight422.14 g/mol
Exact Mass421.35
IUPAC Namebenzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride
SMILESCCCCCCCCCCCCCCCC/C=C/[N+](C)(C)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H48N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-25H,4-18,26H2,1-3H3;1H/q+1;/p-1/b25-22+;
InChIKeyWHBYRKBHHULLEP-OSMRDGEFSA-M
XLogP5.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.14
LogP ≤ 55.65
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-[(Z)-nonadec-1-enyl]-bis[(E)-nonadec-1-enyl]azanium
CID 177430106
dibenzyl-[(Z)-hexadec-1-enyl]-[(E)-hexadec-1-enyl]azanium
CID 177456184
benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride
CID 21118097
benzyl-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride
CID 175606247
dodec-4-enylbenzene
CID 54018856
nonadec-10-enylbenzene
CID 54264053
heptadec-4-enylbenzene
CID 173163087
[(Z)-heptadec-10-enyl]benzene
CID 175397737
benzyl-heptyl-dimethylazanium chloride
CID 23274918
[(E)-oct-2-enyl]benzene
CID 13383320
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332

Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride?
The IUPAC name of benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride (CID 19898338) is benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride.
What is the SMILES notation for benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride?
The canonical SMILES for benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride is CCCCCCCCCCCCCCCC/C=C/[N+](C)(C)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride?
The InChIKey is WHBYRKBHHULLEP-OSMRDGEFSA-M. The full InChI is InChI=1S/C27H48N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-25H,4-18,26H2,1-3H3;1H/q+1;/p-1/b25-22+;.
What are the key properties of benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride?
benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride has a molecular weight of 422.14 g/mol, XLogP of 5.65, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[(E)-octadec-1-enyl]azanium chloride is sourced from PubChem (CID 19898338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).