12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C38H35F3N7O+3 — CID 123146177

About 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 123146177) has the molecular formula C38H35F3N7O+3 and a molecular weight of 662.74 g/mol. Its IUPAC name is 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 123146177
• Molecular Formula: C38H35F3N7O+3
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.28
• IUPAC Name: 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: CCC1(C)n2nc(C(F)(F)F)[n+](C)c2-c2cccc[n+]2C1(CC)CCC1c2cc3oc4ccccc4c3cc2-c2ccc3nccnc3[n+]21
• InChI: InChI=1S/C38H35F3N7O/c1-5-36(3)37(6-2,46-20-10-9-12-30(46)34-45(4)35(38(39,40)41)44-48(34)36)17-16-29-25-22-32-26(23-11-7-8-13-31(23)49-32)21-24(25)28-15-14-27-33(47(28)29)43-19-18-42-27/h7-15,18-22,29H,5-6,16-17H2,1-4H3/q+3
• InChIKey: MTWSMNPUNRZANB-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 68.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	7.11
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 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 123146177) is 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is CCC1(C)n2nc(C(F)(F)F)[n+](C)c2-c2cccc[n+]2C1(CC)CCC1c2cc3oc4ccccc4c3cc2-c2ccc3nccnc3[n+]21.

What is the InChIKey of 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is MTWSMNPUNRZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F3N7O/c1-5-36(3)37(6-2,46-20-10-9-12-30(46)34-45(4)35(38(39,40)41)44-48(34)36)17-16-29-25-22-32-26(23-11-7-8-13-31(23)49-32)21-24(25)28-15-14-27-33(47(28)29)43-19-18-42-27/h7-15,18-22,29H,5-6,16-17H2,1-4H3/q+3.

What are the key properties of 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 662.74 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[7,8-diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 123146177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).