bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium

C30H72NO8P3 — CID 157214592

IUPACbis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium
SMILESCCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CC[N+](C)(CC)CC.CC[P+](C)(CC)CC
InChIInChI=1S/2C8H19O4P.C7H18N.C7H18P/c2*1-3-5-7-11-13(9,10)12-8-6-4-2;2*1-5-8(4,6-2)7-3/h2*3-8H2,1-2H3,(H,9,10);2*5-7H2,1-4H3/q;;2*+1/p-2
InChIKeyASGRKIAQFYTRLB-UHFFFAOYSA-L
MW667.83 g/mol
LogP8.36
Rot. Bonds22

About bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium

bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium (PubChem CID 157214592) has the molecular formula C30H72NO8P3 and a molecular weight of 667.83 g/mol. Its IUPAC name is bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium.

Molecular Properties

Compound Namebis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium
PubChem CID157214592
Molecular FormulaC30H72NO8P3
Molecular Weight667.83 g/mol
Exact Mass667.45
IUPAC Namebis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium
SMILESCCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CC[N+](C)(CC)CC.CC[P+](C)(CC)CC
InChIInChI=1S/2C8H19O4P.C7H18N.C7H18P/c2*1-3-5-7-11-13(9,10)12-8-6-4-2;2*1-5-8(4,6-2)7-3/h2*3-8H2,1-2H3,(H,9,10);2*5-7H2,1-4H3/q;;2*+1/p-2
InChIKeyASGRKIAQFYTRLB-UHFFFAOYSA-L
XLogP8.36
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium 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

dibutyl phosphate;tetramethylphosphanium
CID 87474476
dibutyl phosphate;tetraethylazanium
CID 156853023
magnesium dibutyl phosphate
CID 21400580
butyl propyl phosphate;nickel
CID 88805143
2-(ethyl-methyl-propylazaniumyl)ethyl hexadecyl phosphate
CID 58922763
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
sodium butyl decyl phosphate
CID 174997110
dipentyl phosphate;nickel(2+)
CID 22743882
diicosyl phosphate
CID 21219883
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87313591
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712

Frequently Asked Questions

What is the IUPAC name of bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium?
The IUPAC name of bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium (CID 157214592) is bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium.
What is the SMILES notation for bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium?
The canonical SMILES for bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium is CCCCOP(=O)([O-])OCCCC.CCCCOP(=O)([O-])OCCCC.CC[N+](C)(CC)CC.CC[P+](C)(CC)CC.
What is the InChIKey of bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium?
The InChIKey is ASGRKIAQFYTRLB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H19O4P.C7H18N.C7H18P/c2*1-3-5-7-11-13(9,10)12-8-6-4-2;2*1-5-8(4,6-2)7-3/h2*3-8H2,1-2H3,(H,9,10);2*5-7H2,1-4H3/q;;2*+1/p-2.
What are the key properties of bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium?
bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium has a molecular weight of 667.83 g/mol, XLogP of 8.36, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dibutyl phosphate);triethyl(methyl)azanium;triethyl(methyl)phosphanium is sourced from PubChem (CID 157214592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).