5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

C96H76N4O3S2+4 — CID 157136581

About 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene

5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (PubChem CID 157136581) has the molecular formula C96H76N4O3S2+4 and a molecular weight of 1397.82 g/mol. Its IUPAC name is 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• PubChem CID: 157136581
• Molecular Formula: C96H76N4O3S2+4
• Molecular Weight: 1397.82 g/mol
• Exact Mass: 1396.53
• IUPAC Name: 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
• SMILES: Cc1ccc(-c2c3oc4c5ccccc5ccc4c3cc[n+]2C)c(C)c1.Cc1ccc2c(ccc3c4cc[n+](C)c(-c5ccccc5C)c4oc23)c1.Cc1ccccc1-c1c2oc3c4ccccc4ccc3c2cc[n+]1C.Cc1sc2ccccc2c1-c1cc2c(c[n+]1C)sc1c3ccccc3ccc21
• InChI: InChI=1S/C25H18NS2.2C24H20NO.C23H18NO/c1-15-24(19-9-5-6-10-22(19)27-15)21-13-20-18-12-11-16-7-3-4-8-17(16)25(18)28-23(20)14-26(21)2;1-15-8-10-18(16(2)14-15)22-24-21(12-13-25(22)3)20-11-9-17-6-4-5-7-19(17)23(20)26-24;1-15-8-10-19-17(14-15)9-11-20-21-12-13-25(3)22(24(21)26-23(19)20)18-7-5-4-6-16(18)2;1-15-7-3-5-9-17(15)21-23-20(13-14-24(21)2)19-12-11-16-8-4-6-10-18(16)22(19)25-23/h3-14H,1-2H3;2*4-14H,1-3H3;3-14H,1-2H3/q4*+1
• InChIKey: CDTWAEKHQXDIJY-UHFFFAOYSA-N
• XLogP: 24.46
• TPSA: 54.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1397.82
LogP ≤ 5	24.46
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 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene?

The IUPAC name of 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene (CID 157136581) is 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene.

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

The canonical SMILES for 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is Cc1ccc(-c2c3oc4c5ccccc5ccc4c3cc[n+]2C)c(C)c1.Cc1ccc2c(ccc3c4cc[n+](C)c(-c5ccccc5C)c4oc23)c1.Cc1ccccc1-c1c2oc3c4ccccc4ccc3c2cc[n+]1C.Cc1sc2ccccc2c1-c1cc2c(c[n+]1C)sc1c3ccccc3ccc21.

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

The InChIKey is CDTWAEKHQXDIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18NS2.2C24H20NO.C23H18NO/c1-15-24(19-9-5-6-10-22(19)27-15)21-13-20-18-12-11-16-7-3-4-8-17(16)25(18)28-23(20)14-26(21)2;1-15-8-10-18(16(2)14-15)22-24-21(12-13-25(22)3)20-11-9-17-6-4-5-7-19(17)23(20)26-24;1-15-8-10-19-17(14-15)9-11-20-21-12-13-25(3)22(24(21)26-23(19)20)18-7-5-4-6-16(18)2;1-15-7-3-5-9-17(15)21-23-20(13-14-24(21)2)19-12-11-16-8-4-6-10-18(16)22(19)25-23/h3-14H,1-2H3;2*4-14H,1-3H3;3-14H,1-2H3/q4*+1.

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

5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene has a molecular weight of 1397.82 g/mol, XLogP of 24.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14-dimethyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;15-(2,4-dimethylphenyl)-14-methyl-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;14-methyl-13-(2-methyl-1-benzothiophen-3-yl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;14-methyl-15-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene is sourced from PubChem (CID 157136581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).