5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C24H21N2S+ — CID 157291479

About 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 157291479) has the molecular formula C24H21N2S+ and a molecular weight of 372.53 g/mol. Its IUPAC name is 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

• Compound Name: 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
• PubChem CID: 157291479
• Molecular Formula: C24H21N2S+
• Molecular Weight: 372.53 g/mol
• Exact Mass: 372.16
• IUPAC Name: 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
• SMILES: [2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)sc2nc4cc(C)ccc4cc23)c(C)c1
• InChI: InChI=1S/C24H21N2S/c1-14-6-8-18(16(3)9-14)22-12-19-20-11-17-7-5-15(2)10-21(17)25-24(20)27-23(19)13-26(22)4/h5-13H,1-4H3/q+1/i1D3
• InChIKey: GVYPUMHAIZHDMP-FIBGUPNXSA-N
• XLogP: 6.02
• TPSA: 16.77 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.53
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The IUPAC name of 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 157291479) is 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

What is the SMILES notation for 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The canonical SMILES for 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is [2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)sc2nc4cc(C)ccc4cc23)c(C)c1.

What is the InChIKey of 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

The InChIKey is GVYPUMHAIZHDMP-FIBGUPNXSA-N. The full InChI is InChI=1S/C24H21N2S/c1-14-6-8-18(16(3)9-14)22-12-19-20-11-17-7-5-15(2)10-21(17)25-24(20)27-23(19)13-26(22)4/h5-13H,1-4H3/q+1/i1D3.

What are the key properties of 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?

5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 372.53 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14-dimethyl-13-[2-methyl-4-(trideuteriomethyl)phenyl]-17-thia-2-aza-14-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 157291479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).