decyl(trimethyl)azanium;dioctyl phosphate

C29H64NO4P — CID 170436179

IUPACdecyl(trimethyl)azanium;dioctyl phosphate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCOP(=O)([O-])OCCCCCCCC
InChIInChI=1S/C16H35O4P.C13H30N/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-5-6-7-8-9-10-11-12-13-14(2,3)4/h3-16H2,1-2H3,(H,17,18);5-13H2,1-4H3/q;+1/p-1
InChIKeyGJFCBRFIEUANNF-UHFFFAOYSA-M
MW521.81 g/mol
LogP9.04
Rot. Bonds25

About decyl(trimethyl)azanium;dioctyl phosphate

decyl(trimethyl)azanium;dioctyl phosphate (PubChem CID 170436179) has the molecular formula C29H64NO4P and a molecular weight of 521.81 g/mol. Its IUPAC name is decyl(trimethyl)azanium;dioctyl phosphate.

Molecular Properties

Compound Namedecyl(trimethyl)azanium;dioctyl phosphate
PubChem CID170436179
Molecular FormulaC29H64NO4P
Molecular Weight521.81 g/mol
Exact Mass521.46
IUPAC Namedecyl(trimethyl)azanium;dioctyl phosphate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCOP(=O)([O-])OCCCCCCCC
InChIInChI=1S/C16H35O4P.C13H30N/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-5-6-7-8-9-10-11-12-13-14(2,3)4/h3-16H2,1-2H3,(H,17,18);5-13H2,1-4H3/q;+1/p-1
InChIKeyGJFCBRFIEUANNF-UHFFFAOYSA-M
XLogP9.04
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.81
LogP ≤ 59.04
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'}

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Related Compounds

dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
diicosyl phosphate
CID 21219883
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropyl] 6-(trimethylazaniumyl)hexyl phosphate
CID 10557248
potassium dodecyl octyl phosphate
CID 175269895

Frequently Asked Questions

What is the IUPAC name of decyl(trimethyl)azanium;dioctyl phosphate?
The IUPAC name of decyl(trimethyl)azanium;dioctyl phosphate (CID 170436179) is decyl(trimethyl)azanium;dioctyl phosphate.
What is the SMILES notation for decyl(trimethyl)azanium;dioctyl phosphate?
The canonical SMILES for decyl(trimethyl)azanium;dioctyl phosphate is CCCCCCCCCC[N+](C)(C)C.CCCCCCCCOP(=O)([O-])OCCCCCCCC.
What is the InChIKey of decyl(trimethyl)azanium;dioctyl phosphate?
The InChIKey is GJFCBRFIEUANNF-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.C13H30N/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-5-6-7-8-9-10-11-12-13-14(2,3)4/h3-16H2,1-2H3,(H,17,18);5-13H2,1-4H3/q;+1/p-1.
What are the key properties of decyl(trimethyl)azanium;dioctyl phosphate?
decyl(trimethyl)azanium;dioctyl phosphate has a molecular weight of 521.81 g/mol, XLogP of 9.04, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl(trimethyl)azanium;dioctyl phosphate is sourced from PubChem (CID 170436179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).