1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium

C14H29N2O2S+ — CID 4745813

IUPAC1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](C2CCCCCCC2)CC1
InChIInChI=1S/C14H28N2O2S/c1-2-19(17,18)16-12-10-15(11-13-16)14-8-6-4-3-5-7-9-14/h14H,2-13H2,1H3/p+1
InChIKeyIJBHACJQYNDTSW-UHFFFAOYSA-O
MW289.46 g/mol
LogP0.65
Rot. Bonds3

About 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium

1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium (PubChem CID 4745813) has the molecular formula C14H29N2O2S+ and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium.

Molecular Properties

Compound Name1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium
PubChem CID4745813
Molecular FormulaC14H29N2O2S+
Molecular Weight289.46 g/mol
Exact Mass289.19
IUPAC Name1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[NH+](C2CCCCCCC2)CC1
InChIInChI=1S/C14H28N2O2S/c1-2-19(17,18)16-12-10-15(11-13-16)14-8-6-4-3-5-7-9-14/h14H,2-13H2,1H3/p+1
InChIKeyIJBHACJQYNDTSW-UHFFFAOYSA-O
XLogP0.65
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium?
The IUPAC name of 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium (CID 4745813) is 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium.
What is the SMILES notation for 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium?
The canonical SMILES for 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium is CCS(=O)(=O)N1CC[NH+](C2CCCCCCC2)CC1.
What is the InChIKey of 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium?
The InChIKey is IJBHACJQYNDTSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H28N2O2S/c1-2-19(17,18)16-12-10-15(11-13-16)14-8-6-4-3-5-7-9-14/h14H,2-13H2,1H3/p+1.
What are the key properties of 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium?
1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium has a molecular weight of 289.46 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-4-ethylsulfonylpiperazin-1-ium is sourced from PubChem (CID 4745813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).