3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid

C10H23NO3S — CID 173379577

IUPAC3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.CCC(N)(CC)CC
InChIInChI=1S/C7H17N.C3H6O3S/c1-4-7(8,5-2)6-3;1-2-3-7(4,5)6/h4-6,8H2,1-3H3;2H,1,3H2,(H,4,5,6)
InChIKeyRJFLTDPVFXFCAF-UHFFFAOYSA-N
MW237.36 g/mol
LogP1.97
Rot. Bonds5

About 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid

3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid (PubChem CID 173379577) has the molecular formula C10H23NO3S and a molecular weight of 237.36 g/mol. Its IUPAC name is 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid
PubChem CID173379577
Molecular FormulaC10H23NO3S
Molecular Weight237.36 g/mol
Exact Mass237.14
IUPAC Name3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.CCC(N)(CC)CC
InChIInChI=1S/C7H17N.C3H6O3S/c1-4-7(8,5-2)6-3;1-2-3-7(4,5)6/h4-6,8H2,1-3H3;2H,1,3H2,(H,4,5,6)
InChIKeyRJFLTDPVFXFCAF-UHFFFAOYSA-N
XLogP1.97
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid?
The IUPAC name of 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid (CID 173379577) is 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid?
The canonical SMILES for 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.CCC(N)(CC)CC.
What is the InChIKey of 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid?
The InChIKey is RJFLTDPVFXFCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.C3H6O3S/c1-4-7(8,5-2)6-3;1-2-3-7(4,5)6/h4-6,8H2,1-3H3;2H,1,3H2,(H,4,5,6).
What are the key properties of 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid?
3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid has a molecular weight of 237.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylpentan-3-amine;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 173379577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).