tris(tris(decan-3-yl)azanium);phosphate

C90H192N3O4P — CID 23469336

IUPACtris(tris(decan-3-yl)azanium);phosphate
SMILESCCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.CCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.CCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C30H63N.H3O4P/c3*1-7-13-16-19-22-25-28(10-4)31(29(11-5)26-23-20-17-14-8-2)30(12-6)27-24-21-18-15-9-3;1-5(2,3)4/h3*28-30H,7-27H2,1-6H3;(H3,1,2,3,4)
InChIKeyIFHUPEVGXSSVBS-UHFFFAOYSA-N
MW1411.52 g/mol
LogP25.04
Rot. Bonds72

About tris(tris(decan-3-yl)azanium);phosphate

tris(tris(decan-3-yl)azanium);phosphate (PubChem CID 23469336) has the molecular formula C90H192N3O4P and a molecular weight of 1411.52 g/mol. Its IUPAC name is tris(tris(decan-3-yl)azanium);phosphate.

Molecular Properties

Compound Nametris(tris(decan-3-yl)azanium);phosphate
PubChem CID23469336
Molecular FormulaC90H192N3O4P
Molecular Weight1411.52 g/mol
Exact Mass1410.47
IUPAC Nametris(tris(decan-3-yl)azanium);phosphate
SMILESCCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.CCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.CCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C30H63N.H3O4P/c3*1-7-13-16-19-22-25-28(10-4)31(29(11-5)26-23-20-17-14-8-2)30(12-6)27-24-21-18-15-9-3;1-5(2,3)4/h3*28-30H,7-27H2,1-6H3;(H3,1,2,3,4)
InChIKeyIFHUPEVGXSSVBS-UHFFFAOYSA-N
XLogP25.04
TPSA99.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds72
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.52
LogP ≤ 525.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

icosan-3-yl(dimethyl)azanium chloride
CID 87849706
N-methylnonacosan-12-amine oxide
CID 122611091
N-methylheptacosan-12-amine oxide
CID 122611820
dimethyl phosphate;triethyl(octyl)phosphanium
CID 87571418
tripotassium;2-hexyldecan-1-ol;phosphate
CID 175022453
disodium;octan-3-yl phosphate
CID 87948378
trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
CID 172746408
nonadecan-2-yl phosphate
CID 21219886
[(1R)-1-phosphonatohexyl]azanium
CID 7021159
dipotassium;tridecan-2-yl phosphate
CID 139671549
dimethyl phosphate;tributyl(dodecyl)phosphanium
CID 160807591
dioctan-2-yl phosphate;iron(2+)
CID 157379729

Frequently Asked Questions

What is the IUPAC name of tris(tris(decan-3-yl)azanium);phosphate?
The IUPAC name of tris(tris(decan-3-yl)azanium);phosphate (CID 23469336) is tris(tris(decan-3-yl)azanium);phosphate.
What is the SMILES notation for tris(tris(decan-3-yl)azanium);phosphate?
The canonical SMILES for tris(tris(decan-3-yl)azanium);phosphate is CCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.CCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.CCCCCCCC(CC)[NH+](C(CC)CCCCCCC)C(CC)CCCCCCC.O=P([O-])([O-])[O-].
What is the InChIKey of tris(tris(decan-3-yl)azanium);phosphate?
The InChIKey is IFHUPEVGXSSVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C30H63N.H3O4P/c3*1-7-13-16-19-22-25-28(10-4)31(29(11-5)26-23-20-17-14-8-2)30(12-6)27-24-21-18-15-9-3;1-5(2,3)4/h3*28-30H,7-27H2,1-6H3;(H3,1,2,3,4).
What are the key properties of tris(tris(decan-3-yl)azanium);phosphate?
tris(tris(decan-3-yl)azanium);phosphate has a molecular weight of 1411.52 g/mol, XLogP of 25.04, 72 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(tris(decan-3-yl)azanium);phosphate is sourced from PubChem (CID 23469336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).