15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C23H18NS+ — CID 140871339

IUPAC15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCc1ccccc1-c1cc2sc3ccc4ccccc4c3c2c[n+]1C
InChIInChI=1S/C23H18NS/c1-15-7-3-5-9-17(15)20-13-22-19(14-24(20)2)23-18-10-6-4-8-16(18)11-12-21(23)25-22/h3-14H,1-2H3/q+1
InChIKeyTUBNVHUZBOFQPK-UHFFFAOYSA-N
MW340.47 g/mol
LogP6.01
Rot. Bonds1

About 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 140871339) has the molecular formula C23H18NS+ and a molecular weight of 340.47 g/mol. Its IUPAC name is 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

Compound Name15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
PubChem CID140871339
Molecular FormulaC23H18NS+
Molecular Weight340.47 g/mol
Exact Mass340.12
IUPAC Name15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
SMILESCc1ccccc1-c1cc2sc3ccc4ccccc4c3c2c[n+]1C
InChIInChI=1S/C23H18NS/c1-15-7-3-5-9-17(15)20-13-22-19(14-24(20)2)23-18-10-6-4-8-16(18)11-12-21(23)25-22/h3-14H,1-2H3/q+1
InChIKeyTUBNVHUZBOFQPK-UHFFFAOYSA-N
XLogP6.01
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene with MolForge

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Related Compounds

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CID 140871315
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Frequently Asked Questions

What is the IUPAC name of 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The IUPAC name of 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 140871339) is 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.
What is the SMILES notation for 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The canonical SMILES for 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Cc1ccccc1-c1cc2sc3ccc4ccccc4c3c2c[n+]1C.
What is the InChIKey of 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
The InChIKey is TUBNVHUZBOFQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NS/c1-15-7-3-5-9-17(15)20-13-22-19(14-24(20)2)23-18-10-6-4-8-16(18)11-12-21(23)25-22/h3-14H,1-2H3/q+1.
What are the key properties of 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?
15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 340.47 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-14-(2-methylphenyl)-11-thia-15-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 140871339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).