benzyl(trimethyl)azanium;dibutyl phosphate

C18H34NO4P — CID 23216360

IUPACbenzyl(trimethyl)azanium;dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C8H19O4P/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h4-8H,9H2,1-3H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyBTXRBMCYTLFZGT-UHFFFAOYSA-M
MW359.45 g/mol
LogP3.98
Rot. Bonds10

About benzyl(trimethyl)azanium;dibutyl phosphate

benzyl(trimethyl)azanium;dibutyl phosphate (PubChem CID 23216360) has the molecular formula C18H34NO4P and a molecular weight of 359.45 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;dibutyl phosphate.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;dibutyl phosphate
PubChem CID23216360
Molecular FormulaC18H34NO4P
Molecular Weight359.45 g/mol
Exact Mass359.22
IUPAC Namebenzyl(trimethyl)azanium;dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C10H16N.C8H19O4P/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h4-8H,9H2,1-3H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyBTXRBMCYTLFZGT-UHFFFAOYSA-M
XLogP3.98
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl(trimethyl)azanium;dibutyl phosphate 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

aluminum tris(hexadecyl 4-phenylmethoxybutyl phosphate)
CID 101266598
magnesium dibutyl phosphate
CID 21400580
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
butyl propyl phosphate;nickel
CID 88805143
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87313591
dibutyl phosphate;tetraethylazanium
CID 156853023
dibutyl phosphate;tetramethylphosphanium
CID 87474476
benzyl(trimethyl)azanium;hexanoic acid
CID 71445176
CID 87882196
CID 87882196
benzyl(trimethyl)azanium;propanoate
CID 87903949
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;dibutyl phosphate?
The IUPAC name of benzyl(trimethyl)azanium;dibutyl phosphate (CID 23216360) is benzyl(trimethyl)azanium;dibutyl phosphate.
What is the SMILES notation for benzyl(trimethyl)azanium;dibutyl phosphate?
The canonical SMILES for benzyl(trimethyl)azanium;dibutyl phosphate is CCCCOP(=O)([O-])OCCCC.C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;dibutyl phosphate?
The InChIKey is BTXRBMCYTLFZGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C8H19O4P/c1-11(2,3)9-10-7-5-4-6-8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h4-8H,9H2,1-3H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of benzyl(trimethyl)azanium;dibutyl phosphate?
benzyl(trimethyl)azanium;dibutyl phosphate has a molecular weight of 359.45 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;dibutyl phosphate is sourced from PubChem (CID 23216360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).