(2-azaniumyl-4-methylpentyl) sulfate

C6H15NO4S — CID 73425009

IUPAC(2-azaniumyl-4-methylpentyl) sulfate
SMILESCC(C)CC([NH3+])COS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO4S/c1-5(2)3-6(7)4-11-12(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10)
InChIKeySECVILHEEYUOIE-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.88
Rot. Bonds5

About (2-azaniumyl-4-methylpentyl) sulfate

(2-azaniumyl-4-methylpentyl) sulfate (PubChem CID 73425009) has the molecular formula C6H15NO4S and a molecular weight of 197.26 g/mol. Its IUPAC name is (2-azaniumyl-4-methylpentyl) sulfate.

Molecular Properties

Compound Name(2-azaniumyl-4-methylpentyl) sulfate
PubChem CID73425009
Molecular FormulaC6H15NO4S
Molecular Weight197.26 g/mol
Exact Mass197.07
IUPAC Name(2-azaniumyl-4-methylpentyl) sulfate
SMILESCC(C)CC([NH3+])COS(=O)(=O)[O-]
InChIInChI=1S/C6H15NO4S/c1-5(2)3-6(7)4-11-12(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10)
InChIKeySECVILHEEYUOIE-UHFFFAOYSA-N
XLogP-0.88
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (2-azaniumyl-4-methylpentyl) sulfate?
The IUPAC name of (2-azaniumyl-4-methylpentyl) sulfate (CID 73425009) is (2-azaniumyl-4-methylpentyl) sulfate.
What is the SMILES notation for (2-azaniumyl-4-methylpentyl) sulfate?
The canonical SMILES for (2-azaniumyl-4-methylpentyl) sulfate is CC(C)CC([NH3+])COS(=O)(=O)[O-].
What is the InChIKey of (2-azaniumyl-4-methylpentyl) sulfate?
The InChIKey is SECVILHEEYUOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO4S/c1-5(2)3-6(7)4-11-12(8,9)10/h5-6H,3-4,7H2,1-2H3,(H,8,9,10).
What are the key properties of (2-azaniumyl-4-methylpentyl) sulfate?
(2-azaniumyl-4-methylpentyl) sulfate has a molecular weight of 197.26 g/mol, XLogP of -0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azaniumyl-4-methylpentyl) sulfate is sourced from PubChem (CID 73425009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).