2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole

C14H27N2S+ — CID 24869576

IUPAC2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
SMILESCC[NH+]1CCCC(C2NC3CCCCC3S2)C1
InChIInChI=1S/C14H26N2S/c1-2-16-9-5-6-11(10-16)14-15-12-7-3-4-8-13(12)17-14/h11-15H,2-10H2,1H3/p+1
InChIKeyQQUYLTAXWNZYKT-UHFFFAOYSA-O
MW255.45 g/mol
LogP1.27
Rot. Bonds2

About 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole

2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole (PubChem CID 24869576) has the molecular formula C14H27N2S+ and a molecular weight of 255.45 g/mol. Its IUPAC name is 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
PubChem CID24869576
Molecular FormulaC14H27N2S+
Molecular Weight255.45 g/mol
Exact Mass255.19
IUPAC Name2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole
SMILESCC[NH+]1CCCC(C2NC3CCCCC3S2)C1
InChIInChI=1S/C14H26N2S/c1-2-16-9-5-6-11(10-16)14-15-12-7-3-4-8-13(12)17-14/h11-15H,2-10H2,1H3/p+1
InChIKeyQQUYLTAXWNZYKT-UHFFFAOYSA-O
XLogP1.27
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The IUPAC name of 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole (CID 24869576) is 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole.
What is the SMILES notation for 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The canonical SMILES for 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole is CC[NH+]1CCCC(C2NC3CCCCC3S2)C1.
What is the InChIKey of 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
The InChIKey is QQUYLTAXWNZYKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H26N2S/c1-2-16-9-5-6-11(10-16)14-15-12-7-3-4-8-13(12)17-14/h11-15H,2-10H2,1H3/p+1.
What are the key properties of 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole?
2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole has a molecular weight of 255.45 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpiperidin-1-ium-3-yl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazole is sourced from PubChem (CID 24869576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).