tributyl(6,6-dimethyloct-1-en-3-yl)azanium

C22H46N+ — CID 19848183

IUPACtributyl(6,6-dimethyloct-1-en-3-yl)azanium
SMILESC=CC(CCC(C)(C)CC)[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H46N/c1-8-13-18-23(19-14-9-2,20-15-10-3)21(11-4)16-17-22(6,7)12-5/h11,21H,4,8-10,12-20H2,1-3,5-7H3/q+1
InChIKeyRDIWMRREYOZWGB-UHFFFAOYSA-N
MW324.62 g/mol
LogP6.97
Rot. Bonds15

About tributyl(6,6-dimethyloct-1-en-3-yl)azanium

tributyl(6,6-dimethyloct-1-en-3-yl)azanium (PubChem CID 19848183) has the molecular formula C22H46N+ and a molecular weight of 324.62 g/mol. Its IUPAC name is tributyl(6,6-dimethyloct-1-en-3-yl)azanium.

Molecular Properties

Compound Nametributyl(6,6-dimethyloct-1-en-3-yl)azanium
PubChem CID19848183
Molecular FormulaC22H46N+
Molecular Weight324.62 g/mol
Exact Mass324.36
IUPAC Nametributyl(6,6-dimethyloct-1-en-3-yl)azanium
SMILESC=CC(CCC(C)(C)CC)[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H46N/c1-8-13-18-23(19-14-9-2,20-15-10-3)21(11-4)16-17-22(6,7)12-5/h11,21H,4,8-10,12-20H2,1-3,5-7H3/q+1
InChIKeyRDIWMRREYOZWGB-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.62
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tributyl(6,6-dimethyloct-1-en-3-yl)azanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tributyl(6,6-dimethyloct-1-en-3-yl)azanium?
The IUPAC name of tributyl(6,6-dimethyloct-1-en-3-yl)azanium (CID 19848183) is tributyl(6,6-dimethyloct-1-en-3-yl)azanium.
What is the SMILES notation for tributyl(6,6-dimethyloct-1-en-3-yl)azanium?
The canonical SMILES for tributyl(6,6-dimethyloct-1-en-3-yl)azanium is C=CC(CCC(C)(C)CC)[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl(6,6-dimethyloct-1-en-3-yl)azanium?
The InChIKey is RDIWMRREYOZWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N/c1-8-13-18-23(19-14-9-2,20-15-10-3)21(11-4)16-17-22(6,7)12-5/h11,21H,4,8-10,12-20H2,1-3,5-7H3/q+1.
What are the key properties of tributyl(6,6-dimethyloct-1-en-3-yl)azanium?
tributyl(6,6-dimethyloct-1-en-3-yl)azanium has a molecular weight of 324.62 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(6,6-dimethyloct-1-en-3-yl)azanium is sourced from PubChem (CID 19848183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).