13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)

C144H121N7O6+6 — CID 159703692

About 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)

13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene) (PubChem CID 159703692) has the molecular formula C144H121N7O6+6 and a molecular weight of 2057.67 g/mol. Its IUPAC name is 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene).

Molecular Properties

• Compound Name: 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)
• PubChem CID: 159703692
• Molecular Formula: C144H121N7O6+6
• Molecular Weight: 2057.67 g/mol
• Exact Mass: 2056.01
• IUPAC Name: 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)
• SMILES: Cc1ccc(-c2c3c(oc4cc5ccccc5cc43)c(C)c[n+]2C)c(C)c1.Cc1ccccc1-c1c2c(cc[n+]1C)oc1c2ccc2cccnc21.Cc1ccccc1-c1c2c(cc[n+]1C)oc1c3ccccc3ccc12.Cc1ccccc1-c1c2c(oc3cc4ccccc4cc32)c(C)c[n+]1C.[2H]C([2H])([2H])c1ccc(-c2c3c(oc4cc5ccccc5cc43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(oc4cc5ccccc5cc43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1
• InChI: InChI=1S/3C25H22NO.C24H20NO.C23H18NO.C22H17N2O/c3*1-15-9-10-20(16(2)11-15)24-23-21-12-18-7-5-6-8-19(18)13-22(21)27-25(23)17(3)14-26(24)4;1-15-8-4-7-11-19(15)23-22-20-12-17-9-5-6-10-18(17)13-21(20)26-24(22)16(2)14-25(23)3;1-15-7-3-5-9-17(15)22-21-19-12-11-16-8-4-6-10-18(16)23(19)25-20(21)13-14-24(22)2;1-14-6-3-4-8-16(14)21-19-17-10-9-15-7-5-12-23-20(15)22(17)25-18(19)11-13-24(21)2/h3*5-14H,1-4H3;4-14H,1-3H3;3-14H,1-2H3;3-13H,1-2H3/q6*+1/i2*1D3,3D3
• InChIKey: PWHMDLBEPNDWEZ-CXFWLDJOSA-N
• XLogP: 34.79
• TPSA: 115.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2057.67
LogP ≤ 5	34.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)?

The IUPAC name of 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene) (CID 159703692) is 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene).

What is the SMILES notation for 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)?

The canonical SMILES for 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene) is Cc1ccc(-c2c3c(oc4cc5ccccc5cc43)c(C)c[n+]2C)c(C)c1.Cc1ccccc1-c1c2c(cc[n+]1C)oc1c2ccc2cccnc21.Cc1ccccc1-c1c2c(cc[n+]1C)oc1c3ccccc3ccc12.Cc1ccccc1-c1c2c(oc3cc4ccccc4cc32)c(C)c[n+]1C.[2H]C([2H])([2H])c1ccc(-c2c3c(oc4cc5ccccc5cc43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.[2H]C([2H])([2H])c1ccc(-c2c3c(oc4cc5ccccc5cc43)c(C([2H])([2H])[2H])c[n+]2C)c(C)c1.

What is the InChIKey of 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)?

The InChIKey is PWHMDLBEPNDWEZ-CXFWLDJOSA-N. The full InChI is InChI=1S/3C25H22NO.C24H20NO.C23H18NO.C22H17N2O/c3*1-15-9-10-20(16(2)11-15)24-23-21-12-18-7-5-6-8-19(18)13-22(21)27-25(23)17(3)14-26(24)4;1-15-8-4-7-11-19(15)23-22-20-12-17-9-5-6-10-18(17)13-21(20)26-24(22)16(2)14-25(23)3;1-15-7-3-5-9-17(15)22-21-19-12-11-16-8-4-6-10-18(16)23(19)25-20(21)13-14-24(22)2;1-14-6-3-4-8-16(14)21-19-17-10-9-15-7-5-12-23-20(15)22(17)25-18(19)11-13-24(21)2/h3*5-14H,1-4H3;4-14H,1-3H3;3-14H,1-2H3;3-13H,1-2H3/q6*+1/i2*1D3,3D3;;;;.

What are the key properties of 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)?

13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene) has a molecular weight of 2057.67 g/mol, XLogP of 34.79, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-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-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene) is sourced from PubChem (CID 159703692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).