1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride

C9H18ClNO3S — CID 126616062

IUPAC1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride
SMILESC=CCC(CC=C)C(CN)S(=O)(=O)O.Cl
InChIInChI=1S/C9H17NO3S.ClH/c1-3-5-8(6-4-2)9(7-10)14(11,12)13;/h3-4,8-9H,1-2,5-7,10H2,(H,11,12,13);1H
InChIKeyACSJZAYONGGYSS-UHFFFAOYSA-N
MW255.77 g/mol
LogP1.39
Rot. Bonds7

About 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride

1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride (PubChem CID 126616062) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride
PubChem CID126616062
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride
SMILESC=CCC(CC=C)C(CN)S(=O)(=O)O.Cl
InChIInChI=1S/C9H17NO3S.ClH/c1-3-5-8(6-4-2)9(7-10)14(11,12)13;/h3-4,8-9H,1-2,5-7,10H2,(H,11,12,13);1H
InChIKeyACSJZAYONGGYSS-UHFFFAOYSA-N
XLogP1.39
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 51.39
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 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride?
The IUPAC name of 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride (CID 126616062) is 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride?
The canonical SMILES for 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride is C=CCC(CC=C)C(CN)S(=O)(=O)O.Cl.
What is the InChIKey of 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride?
The InChIKey is ACSJZAYONGGYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S.ClH/c1-3-5-8(6-4-2)9(7-10)14(11,12)13;/h3-4,8-9H,1-2,5-7,10H2,(H,11,12,13);1H.
What are the key properties of 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride?
1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride has a molecular weight of 255.77 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-prop-2-enylhex-5-ene-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 126616062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).