hydrogen sulfate;triethyl(4-sulfobutyl)azanium

C10H25NO7S2 — CID 24754999

IUPAChydrogen sulfate;triethyl(4-sulfobutyl)azanium
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)O.O=S(=O)([O-])O
InChIInChI=1S/C10H23NO3S.H2O4S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHRPHYHKXMQISJC-UHFFFAOYSA-N
MW335.44 g/mol
LogP0.54
Rot. Bonds8

About hydrogen sulfate;triethyl(4-sulfobutyl)azanium

hydrogen sulfate;triethyl(4-sulfobutyl)azanium (PubChem CID 24754999) has the molecular formula C10H25NO7S2 and a molecular weight of 335.44 g/mol. Its IUPAC name is hydrogen sulfate;triethyl(4-sulfobutyl)azanium.

Molecular Properties

Compound Namehydrogen sulfate;triethyl(4-sulfobutyl)azanium
PubChem CID24754999
Molecular FormulaC10H25NO7S2
Molecular Weight335.44 g/mol
Exact Mass335.11
IUPAC Namehydrogen sulfate;triethyl(4-sulfobutyl)azanium
SMILESCC[N+](CC)(CC)CCCCS(=O)(=O)O.O=S(=O)([O-])O
InChIInChI=1S/C10H23NO3S.H2O4S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHRPHYHKXMQISJC-UHFFFAOYSA-N
XLogP0.54
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;triethyl(4-sulfobutyl)azanium?
The IUPAC name of hydrogen sulfate;triethyl(4-sulfobutyl)azanium (CID 24754999) is hydrogen sulfate;triethyl(4-sulfobutyl)azanium.
What is the SMILES notation for hydrogen sulfate;triethyl(4-sulfobutyl)azanium?
The canonical SMILES for hydrogen sulfate;triethyl(4-sulfobutyl)azanium is CC[N+](CC)(CC)CCCCS(=O)(=O)O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;triethyl(4-sulfobutyl)azanium?
The InChIKey is HRPHYHKXMQISJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO3S.H2O4S/c1-4-11(5-2,6-3)9-7-8-10-15(12,13)14;1-5(2,3)4/h4-10H2,1-3H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;triethyl(4-sulfobutyl)azanium?
hydrogen sulfate;triethyl(4-sulfobutyl)azanium has a molecular weight of 335.44 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;triethyl(4-sulfobutyl)azanium is sourced from PubChem (CID 24754999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).