2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide

C26H32F3N2O2S+ — CID 91396928

IUPAC2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide
SMILESCC1C[N+](C)(CC2Cc3ccc(Cc4cc(CN5CCC5)cc(C(F)(F)F)c4)cc3C2)S1(=O)=O
InChIInChI=1S/C26H32F3N2O2S/c1-18-16-31(2,34(18,32)33)17-22-11-23-5-4-19(10-24(23)12-22)8-20-9-21(15-30-6-3-7-30)14-25(13-20)26(27,28)29/h4-5,9-10,13-14,18,22H,3,6-8,11-12,15-17H2,1-2H3/q+1
InChIKeyNBTQHDVBVRAESO-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.40
Rot. Bonds6

About 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide

2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide (PubChem CID 91396928) has the molecular formula C26H32F3N2O2S+ and a molecular weight of 493.62 g/mol. Its IUPAC name is 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide.

Molecular Properties

Compound Name2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide
PubChem CID91396928
Molecular FormulaC26H32F3N2O2S+
Molecular Weight493.62 g/mol
Exact Mass493.21
IUPAC Name2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide
SMILESCC1C[N+](C)(CC2Cc3ccc(Cc4cc(CN5CCC5)cc(C(F)(F)F)c4)cc3C2)S1(=O)=O
InChIInChI=1S/C26H32F3N2O2S/c1-18-16-31(2,34(18,32)33)17-22-11-23-5-4-19(10-24(23)12-22)8-20-9-21(15-30-6-3-7-30)14-25(13-20)26(27,28)29/h4-5,9-10,13-14,18,22H,3,6-8,11-12,15-17H2,1-2H3/q+1
InChIKeyNBTQHDVBVRAESO-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide?
The IUPAC name of 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide (CID 91396928) is 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide.
What is the SMILES notation for 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide?
The canonical SMILES for 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide is CC1C[N+](C)(CC2Cc3ccc(Cc4cc(CN5CCC5)cc(C(F)(F)F)c4)cc3C2)S1(=O)=O.
What is the InChIKey of 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide?
The InChIKey is NBTQHDVBVRAESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N2O2S/c1-18-16-31(2,34(18,32)33)17-22-11-23-5-4-19(10-24(23)12-22)8-20-9-21(15-30-6-3-7-30)14-25(13-20)26(27,28)29/h4-5,9-10,13-14,18,22H,3,6-8,11-12,15-17H2,1-2H3/q+1.
What are the key properties of 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide?
2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide has a molecular weight of 493.62 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(azetidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-2-yl]methyl]-2,4-dimethylthiazetidin-2-ium 1,1-dioxide is sourced from PubChem (CID 91396928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).