15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C93H75N5O4+4 — CID 163651578

About 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene

15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 163651578) has the molecular formula C93H75N5O4+4 and a molecular weight of 1329.67 g/mol. Its IUPAC name is 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 163651578
• Molecular Formula: C93H75N5O4+4
• Molecular Weight: 1329.67 g/mol
• Exact Mass: 1328.60
• IUPAC Name: 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: Cc1ccc(-c2cc3c(c[n+]2C)oc2ccc4ccccc4c23)c(C)c1.Cc1ccccc1-c1cc2c(c[n+]1C)oc1ccc3ccccc3c12.Cc1ccccc1-c1cc2c(c[n+]1C)oc1ncc3ccccc3c12.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)oc2ccc4ccccc4c23)c(C)c1
• InChI: InChI=1S/2C24H20NO.C23H18NO.C22H17N2O/c2*1-15-8-10-18(16(2)12-15)21-13-20-23(14-25(21)3)26-22-11-9-17-6-4-5-7-19(17)24(20)22;1-15-7-3-5-9-17(15)20-13-19-22(14-24(20)2)25-21-12-11-16-8-4-6-10-18(16)23(19)21;1-14-7-3-5-9-16(14)19-11-18-20(13-24(19)2)25-22-21(18)17-10-6-4-8-15(17)12-23-22/h2*4-14H,1-3H3;3-14H,1-2H3;3-13H,1-2H3/q4*+1/i1D3
• InChIKey: CGZVZSMKESGEKX-AGUGZIQGSA-N
• XLogP: 22.17
• TPSA: 80.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1329.67
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 163651578) is 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-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-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Cc1ccc(-c2cc3c(c[n+]2C)oc2ccc4ccccc4c23)c(C)c1.Cc1ccccc1-c1cc2c(c[n+]1C)oc1ccc3ccccc3c12.Cc1ccccc1-c1cc2c(c[n+]1C)oc1ncc3ccccc3c12.[2H]C([2H])([2H])c1ccc(-c2cc3c(c[n+]2C)oc2ccc4ccccc4c23)c(C)c1.

What is the InChIKey of 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is CGZVZSMKESGEKX-AGUGZIQGSA-N. The full InChI is InChI=1S/2C24H20NO.C23H18NO.C22H17N2O/c2*1-15-8-10-18(16(2)12-15)21-13-20-23(14-25(21)3)26-22-11-9-17-6-4-5-7-19(17)24(20)22;1-15-7-3-5-9-17(15)20-13-19-22(14-24(20)2)25-21-12-11-16-8-4-6-10-18(16)23(19)21;1-14-7-3-5-9-16(14)19-11-18-20(13-24(19)2)25-22-21(18)17-10-6-4-8-15(17)12-23-22/h2*4-14H,1-3H3;3-14H,1-2H3;3-13H,1-2H3/q4*+1/i1D3;;;.

What are the key properties of 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 1329.67 g/mol, XLogP of 22.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,4-dimethylphenyl)-14-methyl-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-9-aza-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-(2-methylphenyl)-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;14-methyl-15-[2-methyl-4-(trideuteriomethyl)phenyl]-11-oxa-14-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 163651578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).