14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene

C22H17N2S+ — CID 140871431

IUPAC14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
SMILESCc1ccccc1-c1c2sc3ccc4ncccc4c3c2cc[n+]1C
InChIInChI=1S/C22H17N2S/c1-14-6-3-4-7-15(14)21-22-17(11-13-24(21)2)20-16-8-5-12-23-18(16)9-10-19(20)25-22/h3-13H,1-2H3/q+1
InChIKeyIICJSJYLRTZLDP-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.40
Rot. Bonds1

About 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene

14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene (PubChem CID 140871431) has the molecular formula C22H17N2S+ and a molecular weight of 341.46 g/mol. Its IUPAC name is 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene.

Molecular Properties

Compound Name14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
PubChem CID140871431
Molecular FormulaC22H17N2S+
Molecular Weight341.46 g/mol
Exact Mass341.11
IUPAC Name14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
SMILESCc1ccccc1-c1c2sc3ccc4ncccc4c3c2cc[n+]1C
InChIInChI=1S/C22H17N2S/c1-14-6-3-4-7-15(14)21-22-17(11-13-24(21)2)20-16-8-5-12-23-18(16)9-10-19(20)25-22/h3-13H,1-2H3/q+1
InChIKeyIICJSJYLRTZLDP-UHFFFAOYSA-N
XLogP5.40
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene?
The IUPAC name of 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene (CID 140871431) is 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene.
What is the SMILES notation for 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene?
The canonical SMILES for 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene is Cc1ccccc1-c1c2sc3ccc4ncccc4c3c2cc[n+]1C.
What is the InChIKey of 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene?
The InChIKey is IICJSJYLRTZLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N2S/c1-14-6-3-4-7-15(14)21-22-17(11-13-24(21)2)20-16-8-5-12-23-18(16)9-10-19(20)25-22/h3-13H,1-2H3/q+1.
What are the key properties of 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene?
14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene has a molecular weight of 341.46 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methyl-13-(2-methylphenyl)-11-thia-6-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaene is sourced from PubChem (CID 140871431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).