ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide

C22H46BrN — CID 20838111

IUPACethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC.[Br-]
InChIInChI=1S/C22H46N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;/h13-14H,5-12,15-22H2,1-4H3;1H/q+1;/p-1/b14-13-;
InChIKeyBFDFJIJWIIIZJB-HPWRNOGASA-M
MW404.52 g/mol
LogP4.12
Rot. Bonds17

About ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide

ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide (PubChem CID 20838111) has the molecular formula C22H46BrN and a molecular weight of 404.52 g/mol. Its IUPAC name is ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide.

Molecular Properties

Compound Nameethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide
PubChem CID20838111
Molecular FormulaC22H46BrN
Molecular Weight404.52 g/mol
Exact Mass403.28
IUPAC Nameethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide
SMILESCCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC.[Br-]
InChIInChI=1S/C22H46N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;/h13-14H,5-12,15-22H2,1-4H3;1H/q+1;/p-1/b14-13-;
InChIKeyBFDFJIJWIIIZJB-HPWRNOGASA-M
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide?
The IUPAC name of ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide (CID 20838111) is ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide.
What is the SMILES notation for ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide?
The canonical SMILES for ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide is CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC.[Br-].
What is the InChIKey of ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide?
The InChIKey is BFDFJIJWIIIZJB-HPWRNOGASA-M. The full InChI is InChI=1S/C22H46N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(3,4)6-2;/h13-14H,5-12,15-22H2,1-4H3;1H/q+1;/p-1/b14-13-;.
What are the key properties of ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide?
ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide has a molecular weight of 404.52 g/mol, XLogP of 4.12, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-[(Z)-octadec-9-enyl]azanium bromide is sourced from PubChem (CID 20838111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).