butyl hexadecyl methyl phosphate;trimethylazanium

C24H55NO4P+ — CID 145097672

IUPACbutyl hexadecyl methyl phosphate;trimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(OC)OCCCC.C[NH+](C)C
InChIInChI=1S/C21H45O4P.C3H9N/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-25-26(22,23-3)24-20-7-5-2;1-4(2)3/h4-21H2,1-3H3;1-3H3/p+1
InChIKeyLLPYHWDQLWWNSH-UHFFFAOYSA-O
MW452.68 g/mol
LogP6.82
Rot. Bonds21

About butyl hexadecyl methyl phosphate;trimethylazanium

butyl hexadecyl methyl phosphate;trimethylazanium (PubChem CID 145097672) has the molecular formula C24H55NO4P+ and a molecular weight of 452.68 g/mol. Its IUPAC name is butyl hexadecyl methyl phosphate;trimethylazanium.

Molecular Properties

Compound Namebutyl hexadecyl methyl phosphate;trimethylazanium
PubChem CID145097672
Molecular FormulaC24H55NO4P+
Molecular Weight452.68 g/mol
Exact Mass452.39
IUPAC Namebutyl hexadecyl methyl phosphate;trimethylazanium
SMILESCCCCCCCCCCCCCCCCOP(=O)(OC)OCCCC.C[NH+](C)C
InChIInChI=1S/C21H45O4P.C3H9N/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-25-26(22,23-3)24-20-7-5-2;1-4(2)3/h4-21H2,1-3H3;1-3H3/p+1
InChIKeyLLPYHWDQLWWNSH-UHFFFAOYSA-O
XLogP6.82
TPSA49.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl hexadecyl methyl phosphate;trimethylazanium 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 decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
butyl 4-hydroxybutyl methyl phosphate
CID 71322599
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
diheptyl propyl phosphate
CID 22497721
azane;ethoxymethyl hexadecyl methyl phosphate
CID 174975557
benzyl hexadecyl methyl phosphate
CID 57042032
terbium;tributyl phosphate
CID 90187591

Frequently Asked Questions

What is the IUPAC name of butyl hexadecyl methyl phosphate;trimethylazanium?
The IUPAC name of butyl hexadecyl methyl phosphate;trimethylazanium (CID 145097672) is butyl hexadecyl methyl phosphate;trimethylazanium.
What is the SMILES notation for butyl hexadecyl methyl phosphate;trimethylazanium?
The canonical SMILES for butyl hexadecyl methyl phosphate;trimethylazanium is CCCCCCCCCCCCCCCCOP(=O)(OC)OCCCC.C[NH+](C)C.
What is the InChIKey of butyl hexadecyl methyl phosphate;trimethylazanium?
The InChIKey is LLPYHWDQLWWNSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H45O4P.C3H9N/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-25-26(22,23-3)24-20-7-5-2;1-4(2)3/h4-21H2,1-3H3;1-3H3/p+1.
What are the key properties of butyl hexadecyl methyl phosphate;trimethylazanium?
butyl hexadecyl methyl phosphate;trimethylazanium has a molecular weight of 452.68 g/mol, XLogP of 6.82, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexadecyl methyl phosphate;trimethylazanium is sourced from PubChem (CID 145097672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).