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

C10H21NO3S — CID 87260774

IUPAC4-(aminomethyl)non-1-ene-4-sulfonic acid
SMILESC=CCC(CN)(CCCCC)S(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-3-5-6-8-10(9-11,7-4-2)15(12,13)14/h4H,2-3,5-9,11H2,1H3,(H,12,13,14)
InChIKeyUDXUIKMNZGVWEB-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.73
Rot. Bonds8

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

4-(aminomethyl)non-1-ene-4-sulfonic acid (PubChem CID 87260774) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 4-(aminomethyl)non-1-ene-4-sulfonic acid.

Molecular Properties

Compound Name4-(aminomethyl)non-1-ene-4-sulfonic acid
PubChem CID87260774
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name4-(aminomethyl)non-1-ene-4-sulfonic acid
SMILESC=CCC(CN)(CCCCC)S(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-3-5-6-8-10(9-11,7-4-2)15(12,13)14/h4H,2-3,5-9,11H2,1H3,(H,12,13,14)
InChIKeyUDXUIKMNZGVWEB-UHFFFAOYSA-N
XLogP1.73
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.73
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-(aminomethyl)non-1-ene-4-sulfonic acid?
The IUPAC name of 4-(aminomethyl)non-1-ene-4-sulfonic acid (CID 87260774) is 4-(aminomethyl)non-1-ene-4-sulfonic acid.
What is the SMILES notation for 4-(aminomethyl)non-1-ene-4-sulfonic acid?
The canonical SMILES for 4-(aminomethyl)non-1-ene-4-sulfonic acid is C=CCC(CN)(CCCCC)S(=O)(=O)O.
What is the InChIKey of 4-(aminomethyl)non-1-ene-4-sulfonic acid?
The InChIKey is UDXUIKMNZGVWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-5-6-8-10(9-11,7-4-2)15(12,13)14/h4H,2-3,5-9,11H2,1H3,(H,12,13,14).
What are the key properties of 4-(aminomethyl)non-1-ene-4-sulfonic acid?
4-(aminomethyl)non-1-ene-4-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)non-1-ene-4-sulfonic acid is sourced from PubChem (CID 87260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).