dihydrogen phosphate;triethyl(3-sulfopropyl)azanium

C9H24NO7PS — CID 167413337

IUPACdihydrogen phosphate;triethyl(3-sulfopropyl)azanium
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O.O=P([O-])(O)O
InChIInChI=1S/C9H21NO3S.H3O4P/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;1-5(2,3)4/h4-9H2,1-3H3;(H3,1,2,3,4)
InChIKeyMNYHPMRCNZVGHV-UHFFFAOYSA-N
MW321.33 g/mol
LogP-0.42
Rot. Bonds7

About dihydrogen phosphate;triethyl(3-sulfopropyl)azanium

dihydrogen phosphate;triethyl(3-sulfopropyl)azanium (PubChem CID 167413337) has the molecular formula C9H24NO7PS and a molecular weight of 321.33 g/mol. Its IUPAC name is dihydrogen phosphate;triethyl(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedihydrogen phosphate;triethyl(3-sulfopropyl)azanium
PubChem CID167413337
Molecular FormulaC9H24NO7PS
Molecular Weight321.33 g/mol
Exact Mass321.10
IUPAC Namedihydrogen phosphate;triethyl(3-sulfopropyl)azanium
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O.O=P([O-])(O)O
InChIInChI=1S/C9H21NO3S.H3O4P/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;1-5(2,3)4/h4-9H2,1-3H3;(H3,1,2,3,4)
InChIKeyMNYHPMRCNZVGHV-UHFFFAOYSA-N
XLogP-0.42
TPSA134.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
CID 171376195
ethyl-dimethyl-(3-sulfopropyl)azanium hydroxide
CID 22486480
tetraethylazanium;undecane-1-sulfonic acid
CID 174871658
phosphoric acid;triethyl(pentyl)azanium
CID 87212013
dodecyl(triethyl)azanium;phosphoric acid
CID 87142595
butane-1-sulfonic acid;sulfane
CID 174687882
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate
CID 22362194
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184

Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;triethyl(3-sulfopropyl)azanium?
The IUPAC name of dihydrogen phosphate;triethyl(3-sulfopropyl)azanium (CID 167413337) is dihydrogen phosphate;triethyl(3-sulfopropyl)azanium.
What is the SMILES notation for dihydrogen phosphate;triethyl(3-sulfopropyl)azanium?
The canonical SMILES for dihydrogen phosphate;triethyl(3-sulfopropyl)azanium is CC[N+](CC)(CC)CCCS(=O)(=O)O.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;triethyl(3-sulfopropyl)azanium?
The InChIKey is MNYHPMRCNZVGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.H3O4P/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;1-5(2,3)4/h4-9H2,1-3H3;(H3,1,2,3,4).
What are the key properties of dihydrogen phosphate;triethyl(3-sulfopropyl)azanium?
dihydrogen phosphate;triethyl(3-sulfopropyl)azanium has a molecular weight of 321.33 g/mol, XLogP of -0.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;triethyl(3-sulfopropyl)azanium is sourced from PubChem (CID 167413337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).