tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide

C24H50BrN — CID 19848186

IUPACtris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide
SMILESCCCCCC/C=C/C[N+](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C.[Br-]
InChIInChI=1S/C24H50N.BrH/c1-11-12-13-14-15-16-17-18-25(19-22(2,3)4,20-23(5,6)7)21-24(8,9)10;/h16-17H,11-15,18-21H2,1-10H3;1H/q+1;/p-1/b17-16+;
InChIKeyWOKIWANHYVOBDX-CMBBICFISA-M
MW432.58 g/mol
LogP4.47
Rot. Bonds10

About tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide

tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide (PubChem CID 19848186) has the molecular formula C24H50BrN and a molecular weight of 432.58 g/mol. Its IUPAC name is tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide.

Molecular Properties

Compound Nametris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide
PubChem CID19848186
Molecular FormulaC24H50BrN
Molecular Weight432.58 g/mol
Exact Mass431.31
IUPAC Nametris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide
SMILESCCCCCC/C=C/C[N+](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C.[Br-]
InChIInChI=1S/C24H50N.BrH/c1-11-12-13-14-15-16-17-18-25(19-22(2,3)4,20-23(5,6)7)21-24(8,9)10;/h16-17H,11-15,18-21H2,1-10H3;1H/q+1;/p-1/b17-16+;
InChIKeyWOKIWANHYVOBDX-CMBBICFISA-M
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.47
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

ethyl-tris[(E)-oct-2-enyl]azanium
CID 102116330
trimethyl-[(E)-octadec-2-enyl]azanium bromide
CID 19848237
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
(24Z)-hexatriaconta-9,24-diene
CID 173127472
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 tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide?
The IUPAC name of tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide (CID 19848186) is tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide.
What is the SMILES notation for tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide?
The canonical SMILES for tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide is CCCCCC/C=C/C[N+](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C.[Br-].
What is the InChIKey of tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide?
The InChIKey is WOKIWANHYVOBDX-CMBBICFISA-M. The full InChI is InChI=1S/C24H50N.BrH/c1-11-12-13-14-15-16-17-18-25(19-22(2,3)4,20-23(5,6)7)21-24(8,9)10;/h16-17H,11-15,18-21H2,1-10H3;1H/q+1;/p-1/b17-16+;.
What are the key properties of tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide?
tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide has a molecular weight of 432.58 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,2-dimethylpropyl)-[(E)-non-2-enyl]azanium bromide is sourced from PubChem (CID 19848186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).