trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium

C20H25N2O2S+ — CID 5238462

IUPACtrimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium
SMILESCc1ccccc1S(=O)(=O)n1c(C[N+](C)(C)C)c(C)c2ccccc21
InChIInChI=1S/C20H25N2O2S/c1-15-10-6-9-13-20(15)25(23,24)21-18-12-8-7-11-17(18)16(2)19(21)14-22(3,4)5/h6-13H,14H2,1-5H3/q+1
InChIKeyQWLHLGFSSMLXNX-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.70
Rot. Bonds4

About trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium

trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium (PubChem CID 5238462) has the molecular formula C20H25N2O2S+ and a molecular weight of 357.50 g/mol. Its IUPAC name is trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium
PubChem CID5238462
Molecular FormulaC20H25N2O2S+
Molecular Weight357.50 g/mol
Exact Mass357.16
IUPAC Nametrimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium
SMILESCc1ccccc1S(=O)(=O)n1c(C[N+](C)(C)C)c(C)c2ccccc21
InChIInChI=1S/C20H25N2O2S/c1-15-10-6-9-13-20(15)25(23,24)21-18-12-8-7-11-17(18)16(2)19(21)14-22(3,4)5/h6-13H,14H2,1-5H3/q+1
InChIKeyQWLHLGFSSMLXNX-UHFFFAOYSA-N
XLogP3.70
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.70
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 trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium?
The IUPAC name of trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium (CID 5238462) is trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium.
What is the SMILES notation for trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium?
The canonical SMILES for trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium is Cc1ccccc1S(=O)(=O)n1c(C[N+](C)(C)C)c(C)c2ccccc21.
What is the InChIKey of trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium?
The InChIKey is QWLHLGFSSMLXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O2S/c1-15-10-6-9-13-20(15)25(23,24)21-18-12-8-7-11-17(18)16(2)19(21)14-22(3,4)5/h6-13H,14H2,1-5H3/q+1.
What are the key properties of trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium?
trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium has a molecular weight of 357.50 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[3-methyl-1-(2-methylphenyl)sulfonylindol-2-yl]methyl]azanium is sourced from PubChem (CID 5238462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).