5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene

C25H21N2S+ — CID 58113552

IUPAC5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene
SMILESCc1cc(C)c(-n2cc[n+]3c2-c2cc4c(cc2C3)sc2ccccc24)c(C)c1
InChIInChI=1S/C25H21N2S/c1-15-10-16(2)24(17(3)11-15)27-9-8-26-14-18-12-23-21(13-20(18)25(26)27)19-6-4-5-7-22(19)28-23/h4-13H,14H2,1-3H3/q+1
InChIKeyLFOFMDISPZOEAY-UHFFFAOYSA-N
MW381.52 g/mol
LogP6.09
Rot. Bonds1

About 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene

5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene (PubChem CID 58113552) has the molecular formula C25H21N2S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene.

Molecular Properties

Compound Name5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene
PubChem CID58113552
Molecular FormulaC25H21N2S+
Molecular Weight381.52 g/mol
Exact Mass381.14
IUPAC Name5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene
SMILESCc1cc(C)c(-n2cc[n+]3c2-c2cc4c(cc2C3)sc2ccccc24)c(C)c1
InChIInChI=1S/C25H21N2S/c1-15-10-16(2)24(17(3)11-15)27-9-8-26-14-18-12-23-21(13-20(18)25(26)27)19-6-4-5-7-22(19)28-23/h4-13H,14H2,1-3H3/q+1
InChIKeyLFOFMDISPZOEAY-UHFFFAOYSA-N
XLogP6.09
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?
The IUPAC name of 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene (CID 58113552) is 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene.
What is the SMILES notation for 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?
The canonical SMILES for 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene is Cc1cc(C)c(-n2cc[n+]3c2-c2cc4c(cc2C3)sc2ccccc24)c(C)c1.
What is the InChIKey of 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?
The InChIKey is LFOFMDISPZOEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2S/c1-15-10-16(2)24(17(3)11-15)27-9-8-26-14-18-12-23-21(13-20(18)25(26)27)19-6-4-5-7-22(19)28-23/h4-13H,14H2,1-3H3/q+1.
What are the key properties of 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene?
5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene has a molecular weight of 381.52 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4,6-trimethylphenyl)-13-thia-5-aza-8-azoniapentacyclo[10.7.0.03,10.04,8.014,19]nonadeca-1(12),2,4(8),6,10,14,16,18-octaene is sourced from PubChem (CID 58113552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).