benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride

C27H48ClNO2 — CID 21118097

IUPACbenzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCCCC/C=C/[N+](CCO)(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H48NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(22-24-29,23-25-30)26-27-19-16-15-17-20-27;/h15-21,29-30H,2-14,22-26H2,1H3;1H/q+1;/p-1/b21-18+;
InChIKeyYRKQBKGGQKWZKB-GOSREXKOSA-M
MW454.14 g/mol
LogP3.60
Rot. Bonds20

About benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride

benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride (PubChem CID 21118097) has the molecular formula C27H48ClNO2 and a molecular weight of 454.14 g/mol. Its IUPAC name is benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride.

Molecular Properties

Compound Namebenzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride
PubChem CID21118097
Molecular FormulaC27H48ClNO2
Molecular Weight454.14 g/mol
Exact Mass453.34
IUPAC Namebenzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride
SMILESCCCCCCCCCCCCCC/C=C/[N+](CCO)(CCO)Cc1ccccc1.[Cl-]
InChIInChI=1S/C27H48NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(22-24-29,23-25-30)26-27-19-16-15-17-20-27;/h15-21,29-30H,2-14,22-26H2,1H3;1H/q+1;/p-1/b21-18+;
InChIKeyYRKQBKGGQKWZKB-GOSREXKOSA-M
XLogP3.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.14
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(E)-octadec-1-enyl]azanium chloride
CID 19898338
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-methyl-nonadec-2-enyl-octadec-1-enylazanium fluoride
CID 175606247
benzyl-bis(2-hydroxypropyl)-[(1E,3E)-octadeca-1,3-dienyl]azanium
CID 20838771
benzyl-(2-hydroxyethyl)-methyl-tetradecylazanium
CID 14068053
benzyl-dodecyl-dimethylazanium;ethanol;chloride
CID 87709845
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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride?
The IUPAC name of benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride (CID 21118097) is benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride.
What is the SMILES notation for benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride?
The canonical SMILES for benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride is CCCCCCCCCCCCCC/C=C/[N+](CCO)(CCO)Cc1ccccc1.[Cl-].
What is the InChIKey of benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride?
The InChIKey is YRKQBKGGQKWZKB-GOSREXKOSA-M. The full InChI is InChI=1S/C27H48NO2.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28(22-24-29,23-25-30)26-27-19-16-15-17-20-27;/h15-21,29-30H,2-14,22-26H2,1H3;1H/q+1;/p-1/b21-18+;.
What are the key properties of benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride?
benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride has a molecular weight of 454.14 g/mol, XLogP of 3.60, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(E)-hexadec-1-enyl]-bis(2-hydroxyethyl)azanium chloride is sourced from PubChem (CID 21118097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).