9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C26H22N3O+ — CID 159001297

About 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 159001297) has the molecular formula C26H22N3O+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

• Compound Name: 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• PubChem CID: 159001297
• Molecular Formula: C26H22N3O+
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.18
• IUPAC Name: 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
• SMILES: Cc1ccc2c(n1)oc1c(-c3n(C)c4ccccc4[n+]3C)c(C)c3ccccc3c12
• InChI: InChI=1S/C26H22N3O/c1-15-13-14-19-23-18-10-6-5-9-17(18)16(2)22(24(23)30-25(19)27-15)26-28(3)20-11-7-8-12-21(20)29(26)4/h5-14H,1-4H3/q+1
• InChIKey: FGHYTDGFFRUGJZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The IUPAC name of 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 159001297) is 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

What is the SMILES notation for 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The canonical SMILES for 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is Cc1ccc2c(n1)oc1c(-c3n(C)c4ccccc4[n+]3C)c(C)c3ccccc3c12.

What is the InChIKey of 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

The InChIKey is FGHYTDGFFRUGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3O/c1-15-13-14-19-23-18-10-6-5-9-17(18)16(2)22(24(23)30-25(19)27-15)26-28(3)20-11-7-8-12-21(20)29(26)4/h5-14H,1-4H3/q+1.

What are the key properties of 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?

9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 392.48 g/mol, XLogP of 5.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 159001297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).