cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium

C13H25NO3S — CID 88537122

IUPACcyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCCCC1.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C7H16N.C6H10O3S/c1-8(2)6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h3-7H2,1-2H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1
InChIKeyQXPPXRBCTCMAPX-UHFFFAOYSA-M
MW275.41 g/mol
LogP2.24
Rot. Bonds1

About cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium

cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium (PubChem CID 88537122) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Namecyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium
PubChem CID88537122
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Namecyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCCCC1.O=S(=O)([O-])C1=CCCCC1
InChIInChI=1S/C7H16N.C6H10O3S/c1-8(2)6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h3-7H2,1-2H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1
InChIKeyQXPPXRBCTCMAPX-UHFFFAOYSA-M
XLogP2.24
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.24
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

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CID 141286423
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CID 134942172
N-propan-2-ylcyclohexene-1-sulfonamide
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1,1,8,8-tetramethyl-1,8-diazoniacyclotetradecane
CID 158814736
lithium (1E)-cyclododecen-1-olate
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N-(2-methylpropyl)cyclohexene-1-sulfonamide
CID 18792230
1-ethenylsulfonylcyclohexene
CID 67229963
1,1-dimethylpiperidin-1-ium;prop-2-ene-1-sulfonate
CID 88537317
1,1-dimethylpyrrolidin-1-ium hydroxide
CID 21468512
cyclopenten-1-ylsulfonylbenzene
CID 580522
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Frequently Asked Questions

What is the IUPAC name of cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The IUPAC name of cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium (CID 88537122) is cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The canonical SMILES for cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium is C[N+]1(C)CCCCC1.O=S(=O)([O-])C1=CCCCC1.
What is the InChIKey of cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
The InChIKey is QXPPXRBCTCMAPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C6H10O3S/c1-8(2)6-4-3-5-7-8;7-10(8,9)6-4-2-1-3-5-6/h3-7H2,1-2H3;4H,1-3,5H2,(H,7,8,9)/q+1;/p-1.
What are the key properties of cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium?
cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium has a molecular weight of 275.41 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexene-1-sulfonate;1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 88537122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).