dibutyl-di(octadec-9-enoyl)azanium bromide

C44H84BrNO2 — CID 173436023

IUPACdibutyl-di(octadec-9-enoyl)azanium bromide
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](CCCC)(CCCC)C(=O)CCCCCCCC=CCCCCCCCC.[Br-]
InChIInChI=1S/C44H84NO2.BrH/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(46)45(41-11-7-3,42-12-8-4)44(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h23-26H,5-22,27-42H2,1-4H3;1H/q+1;/p-1
InChIKeyWQQKGCLPJRMPNN-UHFFFAOYSA-M
MW739.06 g/mol
LogP11.54
Rot. Bonds36

About dibutyl-di(octadec-9-enoyl)azanium bromide

dibutyl-di(octadec-9-enoyl)azanium bromide (PubChem CID 173436023) has the molecular formula C44H84BrNO2 and a molecular weight of 739.06 g/mol. Its IUPAC name is dibutyl-di(octadec-9-enoyl)azanium bromide.

Molecular Properties

Compound Namedibutyl-di(octadec-9-enoyl)azanium bromide
PubChem CID173436023
Molecular FormulaC44H84BrNO2
Molecular Weight739.06 g/mol
Exact Mass737.57
IUPAC Namedibutyl-di(octadec-9-enoyl)azanium bromide
SMILESCCCCCCCCC=CCCCCCCCC(=O)[N+](CCCC)(CCCC)C(=O)CCCCCCCC=CCCCCCCCC.[Br-]
InChIInChI=1S/C44H84NO2.BrH/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(46)45(41-11-7-3,42-12-8-4)44(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h23-26H,5-22,27-42H2,1-4H3;1H/q+1;/p-1
InChIKeyWQQKGCLPJRMPNN-UHFFFAOYSA-M
XLogP11.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.06
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze dibutyl-di(octadec-9-enoyl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl(octadec-9-enoyl)azanium hydroxide
CID 173182408
dihydroxy-methyl-octadec-9-enoylazanium chloride
CID 173430106
di(hexadecanoyl)-(2-hydroxyethyl)-tridecylazanium
CID 175475565
(E)-triacont-15-ene-8,23-dione
CID 11849500
tris(trimethyl-[(Z)-octadec-9-enoyl]azanium);phosphate
CID 174779295
zinc;(Z)-octadec-9-enoic acid;dibromide
CID 175148691
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
potassium;hydride;(Z)-tetracos-15-enoic acid
CID 174974374
tris(3-carboxypropyl)-[(E)-nonadec-4-enyl]azanium
CID 177385597
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-hexadec-8-enoic acid
CID 6430788
(E)-dotriacont-23-en-2-one
CID 5365248

Frequently Asked Questions

What is the IUPAC name of dibutyl-di(octadec-9-enoyl)azanium bromide?
The IUPAC name of dibutyl-di(octadec-9-enoyl)azanium bromide (CID 173436023) is dibutyl-di(octadec-9-enoyl)azanium bromide.
What is the SMILES notation for dibutyl-di(octadec-9-enoyl)azanium bromide?
The canonical SMILES for dibutyl-di(octadec-9-enoyl)azanium bromide is CCCCCCCCC=CCCCCCCCC(=O)[N+](CCCC)(CCCC)C(=O)CCCCCCCC=CCCCCCCCC.[Br-].
What is the InChIKey of dibutyl-di(octadec-9-enoyl)azanium bromide?
The InChIKey is WQQKGCLPJRMPNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H84NO2.BrH/c1-5-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-43(46)45(41-11-7-3,42-12-8-4)44(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-6-2;/h23-26H,5-22,27-42H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dibutyl-di(octadec-9-enoyl)azanium bromide?
dibutyl-di(octadec-9-enoyl)azanium bromide has a molecular weight of 739.06 g/mol, XLogP of 11.54, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-di(octadec-9-enoyl)azanium bromide is sourced from PubChem (CID 173436023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).