3-(hex-5-enylazaniumyl)propane-1-sulfonate

C9H19NO3S — CID 154261171

IUPAC3-(hex-5-enylazaniumyl)propane-1-sulfonate
SMILESC=CCCCC[NH2+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO3S/c1-2-3-4-5-7-10-8-6-9-14(11,12)13/h2,10H,1,3-9H2,(H,11,12,13)
InChIKeyBSEOWEUHPGVVLU-UHFFFAOYSA-N
MW221.32 g/mol
LogP-0.16
Rot. Bonds9

About 3-(hex-5-enylazaniumyl)propane-1-sulfonate

3-(hex-5-enylazaniumyl)propane-1-sulfonate (PubChem CID 154261171) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-(hex-5-enylazaniumyl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(hex-5-enylazaniumyl)propane-1-sulfonate
PubChem CID154261171
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-(hex-5-enylazaniumyl)propane-1-sulfonate
SMILESC=CCCCC[NH2+]CCCS(=O)(=O)[O-]
InChIInChI=1S/C9H19NO3S/c1-2-3-4-5-7-10-8-6-9-14(11,12)13/h2,10H,1,3-9H2,(H,11,12,13)
InChIKeyBSEOWEUHPGVVLU-UHFFFAOYSA-N
XLogP-0.16
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
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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Related Compounds

2-(Hepta-1,6-dien-4-ylamino)ethanesulfonic acid
CID 57174708
1-(Tert-butylamino)hex-5-ene-3-sulfonic acid
CID 58052869
Sodium 2-(but-3-enylamino)ethanesulfonate
CID 88515787
(E,5S)-7-methylsulfonyl-5-N-propan-2-ylhept-6-ene-1,5-diamine
CID 89517076
2-(Hepta-1,6-dien-4-ylamino)ethanesulfonic acid;hydrochloride
CID 126616060
3-(2-Ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
CID 140507752
3-(4-Ethenylpiperidin-1-ium-1-yl)propane-1-sulfonate
CID 140507757
2-(but-3-enylamino)-N,N-dimethylethanesulfonamide
CID 140863709
1-[Dimethyl(pentyl)azaniumyl]hex-5-ene-3-sulfonate
CID 162124556
1-(Pentylamino)propane-2-sulfonic acid;prop-1-ene
CID 174566771
2-(Pentylamino)ethanesulfonic acid;prop-1-ene
CID 174973045
N-(3-methylsulfonylpropyl)pent-4-en-1-amine
CID 64314648

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-enylazaniumyl)propane-1-sulfonate?
The IUPAC name of 3-(hex-5-enylazaniumyl)propane-1-sulfonate (CID 154261171) is 3-(hex-5-enylazaniumyl)propane-1-sulfonate.
What is the SMILES notation for 3-(hex-5-enylazaniumyl)propane-1-sulfonate?
The canonical SMILES for 3-(hex-5-enylazaniumyl)propane-1-sulfonate is C=CCCCC[NH2+]CCCS(=O)(=O)[O-].
What is the InChIKey of 3-(hex-5-enylazaniumyl)propane-1-sulfonate?
The InChIKey is BSEOWEUHPGVVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-2-3-4-5-7-10-8-6-9-14(11,12)13/h2,10H,1,3-9H2,(H,11,12,13).
What are the key properties of 3-(hex-5-enylazaniumyl)propane-1-sulfonate?
3-(hex-5-enylazaniumyl)propane-1-sulfonate has a molecular weight of 221.32 g/mol, XLogP of -0.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-enylazaniumyl)propane-1-sulfonate is sourced from PubChem (CID 154261171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).