dimethyl-bis[(E)-octadec-1-enyl]azanium bromide

C38H76BrN — CID 11377118

IUPACdimethyl-bis[(E)-octadec-1-enyl]azanium bromide
SMILESCCCCCCCCCCCCCCCC/C=C/[N+](C)(C)/C=C/CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C38H76N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-38H,5-34H2,1-4H3;1H/q+1;/p-1/b37-35+,38-36+;
InChIKeyHNJDESMFGVZUQY-DZPQVTRNSA-M
MW626.94 g/mol
LogP10.84
Rot. Bonds32

About dimethyl-bis[(E)-octadec-1-enyl]azanium bromide

dimethyl-bis[(E)-octadec-1-enyl]azanium bromide (PubChem CID 11377118) has the molecular formula C38H76BrN and a molecular weight of 626.94 g/mol. Its IUPAC name is dimethyl-bis[(E)-octadec-1-enyl]azanium bromide.

Molecular Properties

Compound Namedimethyl-bis[(E)-octadec-1-enyl]azanium bromide
PubChem CID11377118
Molecular FormulaC38H76BrN
Molecular Weight626.94 g/mol
Exact Mass625.52
IUPAC Namedimethyl-bis[(E)-octadec-1-enyl]azanium bromide
SMILESCCCCCCCCCCCCCCCC/C=C/[N+](C)(C)/C=C/CCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C38H76N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-38H,5-34H2,1-4H3;1H/q+1;/p-1/b37-35+,38-36+;
InChIKeyHNJDESMFGVZUQY-DZPQVTRNSA-M
XLogP10.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.94
LogP ≤ 510.84
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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Frequently Asked Questions

What is the IUPAC name of dimethyl-bis[(E)-octadec-1-enyl]azanium bromide?
The IUPAC name of dimethyl-bis[(E)-octadec-1-enyl]azanium bromide (CID 11377118) is dimethyl-bis[(E)-octadec-1-enyl]azanium bromide.
What is the SMILES notation for dimethyl-bis[(E)-octadec-1-enyl]azanium bromide?
The canonical SMILES for dimethyl-bis[(E)-octadec-1-enyl]azanium bromide is CCCCCCCCCCCCCCCC/C=C/[N+](C)(C)/C=C/CCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of dimethyl-bis[(E)-octadec-1-enyl]azanium bromide?
The InChIKey is HNJDESMFGVZUQY-DZPQVTRNSA-M. The full InChI is InChI=1S/C38H76N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-38H,5-34H2,1-4H3;1H/q+1;/p-1/b37-35+,38-36+;.
What are the key properties of dimethyl-bis[(E)-octadec-1-enyl]azanium bromide?
dimethyl-bis[(E)-octadec-1-enyl]azanium bromide has a molecular weight of 626.94 g/mol, XLogP of 10.84, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[(E)-octadec-1-enyl]azanium bromide is sourced from PubChem (CID 11377118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).