13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C23H19N2O+ — CID 140871328

About 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 140871328) has the molecular formula C23H19N2O+ and a molecular weight of 342.44 g/mol. Its IUPAC name is 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
• PubChem CID: 140871328
• Molecular Formula: C23H19N2O+
• Molecular Weight: 342.44 g/mol
• Exact Mass: 342.17
• IUPAC Name: 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
• SMILES: [2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)oc2c3ccc3cccnc32)c(C)c1
• InChI: InChI=1S/C23H19N2O/c1-14-6-8-17(15(2)13-14)22-20-18-9-7-16-5-4-11-24-21(16)23(18)26-19(20)10-12-25(22)3/h4-13H,1-3H3/q+1/i1D3
• InChIKey: SXTIRSULMSWSNE-FIBGUPNXSA-N
• XLogP: 5.24
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.44
LogP ≤ 5	5.24
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 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The IUPAC name of 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 140871328) is 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

What is the SMILES notation for 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The canonical SMILES for 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is [2H]C([2H])([2H])c1ccc(-c2c3c(cc[n+]2C)oc2c3ccc3cccnc32)c(C)c1.

What is the InChIKey of 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

The InChIKey is SXTIRSULMSWSNE-FIBGUPNXSA-N. The full InChI is InChI=1S/C23H19N2O/c1-14-6-8-17(15(2)13-14)22-20-18-9-7-16-5-4-11-24-21(16)23(18)26-19(20)10-12-25(22)3/h4-13H,1-3H3/q+1/i1D3.

What are the key properties of 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?

13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 342.44 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 140871328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).