trimethyl-[(E)-octadec-2-enyl]azanium bromide

C21H44BrN — CID 19848237

IUPACtrimethyl-[(E)-octadec-2-enyl]azanium bromide
SMILESCCCCCCCCCCCCCCC/C=C/C[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H44N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h19-20H,5-18,21H2,1-4H3;1H/q+1;/p-1/b20-19+;
InChIKeyHJNPGXOQUWJQPD-RZLHGTIFSA-M
MW390.49 g/mol
LogP3.73
Rot. Bonds16

About trimethyl-[(E)-octadec-2-enyl]azanium bromide

trimethyl-[(E)-octadec-2-enyl]azanium bromide (PubChem CID 19848237) has the molecular formula C21H44BrN and a molecular weight of 390.49 g/mol. Its IUPAC name is trimethyl-[(E)-octadec-2-enyl]azanium bromide.

Molecular Properties

Compound Nametrimethyl-[(E)-octadec-2-enyl]azanium bromide
PubChem CID19848237
Molecular FormulaC21H44BrN
Molecular Weight390.49 g/mol
Exact Mass389.27
IUPAC Nametrimethyl-[(E)-octadec-2-enyl]azanium bromide
SMILESCCCCCCCCCCCCCCC/C=C/C[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H44N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h19-20H,5-18,21H2,1-4H3;1H/q+1;/p-1/b20-19+;
InChIKeyHJNPGXOQUWJQPD-RZLHGTIFSA-M
XLogP3.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

trimethyl-[(E)-oct-2-enyl]azanium bromide
CID 19848208
[(E)-dodec-2-enyl]-trimethylazanium chloride
CID 19848238
dimethyl-bis[(E)-oct-2-enyl]azanium
CID 102116304
N,N-dimethylpentadec-2-en-1-amine oxide
CID 175129932
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(E)-octadec-2-enyl]azanium bromide?
The IUPAC name of trimethyl-[(E)-octadec-2-enyl]azanium bromide (CID 19848237) is trimethyl-[(E)-octadec-2-enyl]azanium bromide.
What is the SMILES notation for trimethyl-[(E)-octadec-2-enyl]azanium bromide?
The canonical SMILES for trimethyl-[(E)-octadec-2-enyl]azanium bromide is CCCCCCCCCCCCCCC/C=C/C[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-[(E)-octadec-2-enyl]azanium bromide?
The InChIKey is HJNPGXOQUWJQPD-RZLHGTIFSA-M. The full InChI is InChI=1S/C21H44N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h19-20H,5-18,21H2,1-4H3;1H/q+1;/p-1/b20-19+;.
What are the key properties of trimethyl-[(E)-octadec-2-enyl]azanium bromide?
trimethyl-[(E)-octadec-2-enyl]azanium bromide has a molecular weight of 390.49 g/mol, XLogP of 3.73, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(E)-octadec-2-enyl]azanium bromide is sourced from PubChem (CID 19848237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).