2-ethylhexan-1-amine;methyl hydrogen sulfate

C9H23NO4S — CID 173128363

IUPAC2-ethylhexan-1-amine;methyl hydrogen sulfate
SMILESCCCCC(CC)CN.COS(=O)(=O)O
InChIInChI=1S/C8H19N.CH4O4S/c1-3-5-6-8(4-2)7-9;1-5-6(2,3)4/h8H,3-7,9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyUHZVBQCQHSZJRO-UHFFFAOYSA-N
MW241.35 g/mol
LogP1.60
Rot. Bonds6

About 2-ethylhexan-1-amine;methyl hydrogen sulfate

2-ethylhexan-1-amine;methyl hydrogen sulfate (PubChem CID 173128363) has the molecular formula C9H23NO4S and a molecular weight of 241.35 g/mol. Its IUPAC name is 2-ethylhexan-1-amine;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-ethylhexan-1-amine;methyl hydrogen sulfate
PubChem CID173128363
Molecular FormulaC9H23NO4S
Molecular Weight241.35 g/mol
Exact Mass241.13
IUPAC Name2-ethylhexan-1-amine;methyl hydrogen sulfate
SMILESCCCCC(CC)CN.COS(=O)(=O)O
InChIInChI=1S/C8H19N.CH4O4S/c1-3-5-6-8(4-2)7-9;1-5-6(2,3)4/h8H,3-7,9H2,1-2H3;1H3,(H,2,3,4)
InChIKeyUHZVBQCQHSZJRO-UHFFFAOYSA-N
XLogP1.60
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexan-1-amine;methyl hydrogen sulfate?
The IUPAC name of 2-ethylhexan-1-amine;methyl hydrogen sulfate (CID 173128363) is 2-ethylhexan-1-amine;methyl hydrogen sulfate.
What is the SMILES notation for 2-ethylhexan-1-amine;methyl hydrogen sulfate?
The canonical SMILES for 2-ethylhexan-1-amine;methyl hydrogen sulfate is CCCCC(CC)CN.COS(=O)(=O)O.
What is the InChIKey of 2-ethylhexan-1-amine;methyl hydrogen sulfate?
The InChIKey is UHZVBQCQHSZJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.CH4O4S/c1-3-5-6-8(4-2)7-9;1-5-6(2,3)4/h8H,3-7,9H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-ethylhexan-1-amine;methyl hydrogen sulfate?
2-ethylhexan-1-amine;methyl hydrogen sulfate has a molecular weight of 241.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexan-1-amine;methyl hydrogen sulfate is sourced from PubChem (CID 173128363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).