4-(1-aminoethyl)non-1-ene-4-sulfonic acid

C11H23NO3S — CID 175414911

IUPAC4-(1-aminoethyl)non-1-ene-4-sulfonic acid
SMILESC=CCC(CCCCC)(C(C)N)S(=O)(=O)O
InChIInChI=1S/C11H23NO3S/c1-4-6-7-9-11(8-5-2,10(3)12)16(13,14)15/h5,10H,2,4,6-9,12H2,1,3H3,(H,13,14,15)
InChIKeyJEDOIPKNJAFGHS-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.12
Rot. Bonds8

About 4-(1-aminoethyl)non-1-ene-4-sulfonic acid

4-(1-aminoethyl)non-1-ene-4-sulfonic acid (PubChem CID 175414911) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 4-(1-aminoethyl)non-1-ene-4-sulfonic acid.

Molecular Properties

Compound Name4-(1-aminoethyl)non-1-ene-4-sulfonic acid
PubChem CID175414911
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name4-(1-aminoethyl)non-1-ene-4-sulfonic acid
SMILESC=CCC(CCCCC)(C(C)N)S(=O)(=O)O
InChIInChI=1S/C11H23NO3S/c1-4-6-7-9-11(8-5-2,10(3)12)16(13,14)15/h5,10H,2,4,6-9,12H2,1,3H3,(H,13,14,15)
InChIKeyJEDOIPKNJAFGHS-UHFFFAOYSA-N
XLogP2.12
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(1-aminoethyl)non-1-ene-4-sulfonic acid?
The IUPAC name of 4-(1-aminoethyl)non-1-ene-4-sulfonic acid (CID 175414911) is 4-(1-aminoethyl)non-1-ene-4-sulfonic acid.
What is the SMILES notation for 4-(1-aminoethyl)non-1-ene-4-sulfonic acid?
The canonical SMILES for 4-(1-aminoethyl)non-1-ene-4-sulfonic acid is C=CCC(CCCCC)(C(C)N)S(=O)(=O)O.
What is the InChIKey of 4-(1-aminoethyl)non-1-ene-4-sulfonic acid?
The InChIKey is JEDOIPKNJAFGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-4-6-7-9-11(8-5-2,10(3)12)16(13,14)15/h5,10H,2,4,6-9,12H2,1,3H3,(H,13,14,15).
What are the key properties of 4-(1-aminoethyl)non-1-ene-4-sulfonic acid?
4-(1-aminoethyl)non-1-ene-4-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)non-1-ene-4-sulfonic acid is sourced from PubChem (CID 175414911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).