1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride

C18H20ClF3N2OS — CID 155803787

IUPAC1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride
SMILESO=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CCCC12CC[NH2+]CC2.[Cl-]
InChIInChI=1S/C18H19F3N2OS.ClH/c19-18(20,21)13-3-2-12-10-15(25-14(12)11-13)16(24)23-9-1-4-17(23)5-7-22-8-6-17;/h2-3,10-11,22H,1,4-9H2;1H
InChIKeyXGRGRYHOWWWLTE-UHFFFAOYSA-N
MW404.89 g/mol
LogP0.26
Rot. Bonds1

About 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride

1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride (PubChem CID 155803787) has the molecular formula C18H20ClF3N2OS and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride.

Molecular Properties

Compound Name1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride
PubChem CID155803787
Molecular FormulaC18H20ClF3N2OS
Molecular Weight404.89 g/mol
Exact Mass404.09
IUPAC Name1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride
SMILESO=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CCCC12CC[NH2+]CC2.[Cl-]
InChIInChI=1S/C18H19F3N2OS.ClH/c19-18(20,21)13-3-2-12-10-15(25-14(12)11-13)16(24)23-9-1-4-17(23)5-7-22-8-6-17;/h2-3,10-11,22H,1,4-9H2;1H
InChIKeyXGRGRYHOWWWLTE-UHFFFAOYSA-N
XLogP0.26
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride?
The IUPAC name of 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride (CID 155803787) is 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride.
What is the SMILES notation for 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride?
The canonical SMILES for 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride is O=C(c1cc2ccc(C(F)(F)F)cc2s1)N1CCCC12CC[NH2+]CC2.[Cl-].
What is the InChIKey of 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride?
The InChIKey is XGRGRYHOWWWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2OS.ClH/c19-18(20,21)13-3-2-12-10-15(25-14(12)11-13)16(24)23-9-1-4-17(23)5-7-22-8-6-17;/h2-3,10-11,22H,1,4-9H2;1H.
What are the key properties of 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride?
1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride has a molecular weight of 404.89 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-8-azoniaspiro[4.5]decan-1-yl-[6-(trifluoromethyl)-1-benzothiophen-2-yl]methanone chloride is sourced from PubChem (CID 155803787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).