dibutyl-(2-methylprop-2-enyl)-nonadecylazanium

C31H64N+ — CID 22597100

IUPACdibutyl-(2-methylprop-2-enyl)-nonadecylazanium
SMILESC=C(C)C[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H64N/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32(27-10-7-2,28-11-8-3)30-31(4)5/h4,6-30H2,1-3,5H3/q+1
InChIKeyQOXDAOLWQWAYLI-UHFFFAOYSA-N
MW450.86 g/mol
LogP10.63
Rot. Bonds26

About dibutyl-(2-methylprop-2-enyl)-nonadecylazanium

dibutyl-(2-methylprop-2-enyl)-nonadecylazanium (PubChem CID 22597100) has the molecular formula C31H64N+ and a molecular weight of 450.86 g/mol. Its IUPAC name is dibutyl-(2-methylprop-2-enyl)-nonadecylazanium.

Molecular Properties

Compound Namedibutyl-(2-methylprop-2-enyl)-nonadecylazanium
PubChem CID22597100
Molecular FormulaC31H64N+
Molecular Weight450.86 g/mol
Exact Mass450.50
IUPAC Namedibutyl-(2-methylprop-2-enyl)-nonadecylazanium
SMILESC=C(C)C[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H64N/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32(27-10-7-2,28-11-8-3)30-31(4)5/h4,6-30H2,1-3,5H3/q+1
InChIKeyQOXDAOLWQWAYLI-UHFFFAOYSA-N
XLogP10.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.86
LogP ≤ 510.63
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'}

Analyze dibutyl-(2-methylprop-2-enyl)-nonadecylazanium 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

bis(2-methylprop-2-enyl)-dipentylazanium
CID 139606749
methyl-(2-methylprop-2-enyl)-dioctadecylazanium
CID 87481959
dibutyl(diheptyl)azanium
CID 87534229
tributyl(hexadecyl)azanium
CID 3083031
tributyl(heptyl)azanium
CID 5003685
tributyl(triacontyl)azanium
CID 153322884
butyl-hexyl-(hydroxymethyl)-pentylazanium
CID 139955720
tributyl-[6-(tributylazaniumyl)hexyl]azanium dihydroxide
CID 15376281
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
dibutyl(dihexadecyl)azanium chloride
CID 87778770

Frequently Asked Questions

What is the IUPAC name of dibutyl-(2-methylprop-2-enyl)-nonadecylazanium?
The IUPAC name of dibutyl-(2-methylprop-2-enyl)-nonadecylazanium (CID 22597100) is dibutyl-(2-methylprop-2-enyl)-nonadecylazanium.
What is the SMILES notation for dibutyl-(2-methylprop-2-enyl)-nonadecylazanium?
The canonical SMILES for dibutyl-(2-methylprop-2-enyl)-nonadecylazanium is C=C(C)C[N+](CCCC)(CCCC)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of dibutyl-(2-methylprop-2-enyl)-nonadecylazanium?
The InChIKey is QOXDAOLWQWAYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32(27-10-7-2,28-11-8-3)30-31(4)5/h4,6-30H2,1-3,5H3/q+1.
What are the key properties of dibutyl-(2-methylprop-2-enyl)-nonadecylazanium?
dibutyl-(2-methylprop-2-enyl)-nonadecylazanium has a molecular weight of 450.86 g/mol, XLogP of 10.63, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(2-methylprop-2-enyl)-nonadecylazanium is sourced from PubChem (CID 22597100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).