2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate

C17H31NO3S — CID 177428713

IUPAC2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate
SMILESCCC/C=C/[N+](/C=C/CCC)(/C=C/CCC)CCS(=O)(=O)[O-]
InChIInChI=1S/C17H31NO3S/c1-4-7-10-13-18(14-11-8-5-2,15-12-9-6-3)16-17-22(19,20)21/h10-15H,4-9,16-17H2,1-3H3/b13-10+,14-11+,15-12+
InChIKeyQNDAYLSZIGWQRC-DZURWXOBSA-N
MW329.51 g/mol
LogP4.29
Rot. Bonds12

About 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate

2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate (PubChem CID 177428713) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate.

Molecular Properties

Compound Name2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate
PubChem CID177428713
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate
SMILESCCC/C=C/[N+](/C=C/CCC)(/C=C/CCC)CCS(=O)(=O)[O-]
InChIInChI=1S/C17H31NO3S/c1-4-7-10-13-18(14-11-8-5-2,15-12-9-6-3)16-17-22(19,20)21/h10-15H,4-9,16-17H2,1-3H3/b13-10+,14-11+,15-12+
InChIKeyQNDAYLSZIGWQRC-DZURWXOBSA-N
XLogP4.29
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[tris[(E)-non-1-enyl]azaniumyl]propane-1-sulfonate
CID 177475221
tris[(E)-docos-1-enyl]-(2-sulfoethyl)azanium
CID 101285563
tris[(E)-dec-1-enyl]-(3-sulfopropyl)azanium
CID 101285581
3-sulfopropyl-tris[(E)-tridec-1-enyl]azanium
CID 101285587
lithium propane-1-sulfonate
CID 131984534
hydron;2-(triethylazaniumyl)ethanesulfonate
CID 101285365
(2-hydroxy-3-sulfopropyl)-tris[(E)-pent-1-enyl]azanium
CID 101286679
cerium(3+);tris(propane-1-sulfonate)
CID 159815250
potassium propane-1-sulfonate
CID 23693600
azanium (Z)-nonadec-10-ene-1-sulfonate
CID 162350746
lithium butane-1-sulfonate
CID 23684871
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029

Frequently Asked Questions

What is the IUPAC name of 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate?
The IUPAC name of 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate (CID 177428713) is 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate.
What is the SMILES notation for 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate?
The canonical SMILES for 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate is CCC/C=C/[N+](/C=C/CCC)(/C=C/CCC)CCS(=O)(=O)[O-].
What is the InChIKey of 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate?
The InChIKey is QNDAYLSZIGWQRC-DZURWXOBSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-4-7-10-13-18(14-11-8-5-2,15-12-9-6-3)16-17-22(19,20)21/h10-15H,4-9,16-17H2,1-3H3/b13-10+,14-11+,15-12+.
What are the key properties of 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate?
2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate has a molecular weight of 329.51 g/mol, XLogP of 4.29, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tris[(E)-pent-1-enyl]azaniumyl]ethanesulfonate is sourced from PubChem (CID 177428713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).