3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate

C13H25NO5S — CID 134346676

IUPAC3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)OC[N+](CCC)(CCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H25NO5S/c1-4-8-14(9-5-2,12-19-13(15)6-3)10-7-11-20(16,17)18/h6H,3-5,7-12H2,1-2H3
InChIKeyJFLGFEQBSFHAOL-UHFFFAOYSA-N
MW307.41 g/mol
LogP1.25
Rot. Bonds11

About 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate

3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate (PubChem CID 134346676) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate
PubChem CID134346676
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Name3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate
SMILESC=CC(=O)OC[N+](CCC)(CCC)CCCS(=O)(=O)[O-]
InChIInChI=1S/C13H25NO5S/c1-4-8-14(9-5-2,12-19-13(15)6-3)10-7-11-20(16,17)18/h6H,3-5,7-12H2,1-2H3
InChIKeyJFLGFEQBSFHAOL-UHFFFAOYSA-N
XLogP1.25
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
3-[bis(prop-2-enyl)-propylazaniumyl]propane-1-sulfonate;carbon dioxide
CID 160517327
potassium 3-prop-2-enoyloxypropane-1-sulfonate
CID 23663682
4-(tripropylazaniumyl)butane-1-sulfonate
CID 172751991
3-prop-2-enoyloxybutyl-dipropyl-(3-sulfopropyl)azanium
CID 134346654
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
dibutyl-(prop-2-enoyloxymethyl)-(4-sulfobutan-2-yl)azanium
CID 134346580
triethyl(3-prop-2-enoyloxypropyl)azanium iodide
CID 141332057

Frequently Asked Questions

What is the IUPAC name of 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate (CID 134346676) is 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate is C=CC(=O)OC[N+](CCC)(CCC)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate?
The InChIKey is JFLGFEQBSFHAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-4-8-14(9-5-2,12-19-13(15)6-3)10-7-11-20(16,17)18/h6H,3-5,7-12H2,1-2H3.
What are the key properties of 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate?
3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate has a molecular weight of 307.41 g/mol, XLogP of 1.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[prop-2-enoyloxymethyl(dipropyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 134346676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).