3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide

C13H23NO5S — CID 160517327

IUPAC3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide
SMILESC=CC[N+](CC=C)(CCC)CCCS(=O)(=O)[O-].O=C=O
InChIInChI=1S/C12H23NO3S.CO2/c1-4-8-13(9-5-2,10-6-3)11-7-12-17(14,15)16;2-1-3/h4-5H,1-2,6-12H2,3H3;
InChIKeyQTUZXBFKZJKNDV-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.94
Rot. Bonds10

About 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide

3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide (PubChem CID 160517327) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide
PubChem CID160517327
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide
SMILESC=CC[N+](CC=C)(CCC)CCCS(=O)(=O)[O-].O=C=O
InChIInChI=1S/C12H23NO3S.CO2/c1-4-8-13(9-5-2,10-6-3)11-7-12-17(14,15)16;2-1-3/h4-5H,1-2,6-12H2,3H3;
InChIKeyQTUZXBFKZJKNDV-UHFFFAOYSA-N
XLogP0.94
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate
CID 134346676
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium
CID 122446336
bis(prop-2-enyl)-di(undecyl)azanium
CID 101038500
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
dioctyl-bis(prop-2-enyl)azanium bromide
CID 19847234
di(nonadecyl)-bis(prop-2-enyl)azanium chloride
CID 168918662
pentyl-tris(prop-2-enyl)azanium
CID 87393488
tributyl(prop-2-enyl)azanium chloride
CID 3024222
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
lithium butane-1-sulfonate
CID 23684871

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide?
The IUPAC name of 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide (CID 160517327) is 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide.
What is the SMILES notation for 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide?
The canonical SMILES for 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide is C=CC[N+](CC=C)(CCC)CCCS(=O)(=O)[O-].O=C=O.
What is the InChIKey of 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide?
The InChIKey is QTUZXBFKZJKNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S.CO2/c1-4-8-13(9-5-2,10-6-3)11-7-12-17(14,15)16;2-1-3/h4-5H,1-2,6-12H2,3H3;.
What are the key properties of 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide?
3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide has a molecular weight of 305.40 g/mol, XLogP of 0.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide is sourced from PubChem (CID 160517327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).