4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate

C13H27NO4S — CID 88537392

IUPAC4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCC[N+]1(CCC)CCOCC1
InChIInChI=1S/C10H22NO.C3H6O3S/c1-3-5-11(6-4-2)7-9-12-10-8-11;1-2-3-7(4,5)6/h3-10H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyXTCCIVLKIWEQEP-UHFFFAOYSA-M
MW293.43 g/mol
LogP1.37
Rot. Bonds6

About 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate

4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate (PubChem CID 88537392) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate
PubChem CID88537392
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Name4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)[O-].CCC[N+]1(CCC)CCOCC1
InChIInChI=1S/C10H22NO.C3H6O3S/c1-3-5-11(6-4-2)7-9-12-10-8-11;1-2-3-7(4,5)6/h3-10H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1
InChIKeyXTCCIVLKIWEQEP-UHFFFAOYSA-M
XLogP1.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-4-propylmorpholin-4-ium;prop-2-ene-1-sulfonate
CID 88537086
1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537227
1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate
CID 88537317
sodium;ethene;prop-2-ene-1-sulfonate
CID 174838535
4-dodecyl-4-hexylmorpholin-4-ium
CID 158333828
4-[2-(2-methoxyethoxy)ethyl]-4-propylmorpholin-4-ium
CID 154509592
prop-2-ene-1-sulfonate;trioctyl(prop-2-enyl)azanium
CID 122446336
1-ethyl-3-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537087
4-butyl-4-ethenylmorpholin-4-ium
CID 68588539
4-ethyl-4-methylmorpholin-4-ium;2-methylprop-2-ene-1-sulfonate
CID 88537130
1-dodecyl-1-propylpiperidin-1-ium;methanesulfonate
CID 171570745
4,4-diethylmorpholin-4-ium hydroxide
CID 172822259

Frequently Asked Questions

What is the IUPAC name of 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate?
The IUPAC name of 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate (CID 88537392) is 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate.
What is the SMILES notation for 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate?
The canonical SMILES for 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate is C=CCS(=O)(=O)[O-].CCC[N+]1(CCC)CCOCC1.
What is the InChIKey of 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate?
The InChIKey is XTCCIVLKIWEQEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO.C3H6O3S/c1-3-5-11(6-4-2)7-9-12-10-8-11;1-2-3-7(4,5)6/h3-10H2,1-2H3;2H,1,3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate?
4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate has a molecular weight of 293.43 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dipropylmorpholin-4-ium;prop-2-ene-1-sulfonate is sourced from PubChem (CID 88537392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).