19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

C41H40F3N7O+2 — CID 123320023

About 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene

19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (PubChem CID 123320023) has the molecular formula C41H40F3N7O+2 and a molecular weight of 703.81 g/mol. Its IUPAC name is 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

Molecular Properties

• Compound Name: 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
• PubChem CID: 123320023
• Molecular Formula: C41H40F3N7O+2
• Molecular Weight: 703.81 g/mol
• Exact Mass: 703.32
• IUPAC Name: 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene
• SMILES: CCCCc1ccc2c(c1)oc1cc3c(cc12)C(CCC1(CC)[n+]2ccccc2-c2nc(C(F)(F)F)nn2C1(C)CC)[n+]1c-3ccc2nccnc21
• InChI: InChI=1S/C41H40F3N7O/c1-5-8-11-25-13-14-26-29-23-27-28(24-35(29)52-34(26)22-25)31-16-15-30-36(46-20-19-45-30)50(31)32(27)17-18-40(7-3)39(4,6-2)51-37(33-12-9-10-21-49(33)40)47-38(48-51)41(42,43)44/h9-10,12-16,19-24,32H,5-8,11,17-18H2,1-4H3/q+2
• InChIKey: LVSKIMJSYPIBKF-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 77.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.81
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The IUPAC name of 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene (CID 123320023) is 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene.

What is the SMILES notation for 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The canonical SMILES for 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is CCCCc1ccc2c(c1)oc1cc3c(cc12)C(CCC1(CC)[n+]2ccccc2-c2nc(C(F)(F)F)nn2C1(C)CC)[n+]1c-3ccc2nccnc21.

What is the InChIKey of 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

The InChIKey is LVSKIMJSYPIBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N7O/c1-5-8-11-25-13-14-26-29-23-27-28(24-35(29)52-34(26)22-25)31-16-15-30-36(46-20-19-45-30)50(31)32(27)17-18-40(7-3)39(4,6-2)51-37(33-12-9-10-21-49(33)40)47-38(48-51)41(42,43)44/h9-10,12-16,19-24,32H,5-8,11,17-18H2,1-4H3/q+2.

What are the key properties of 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene?

19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene has a molecular weight of 703.81 g/mol, XLogP of 9.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 19-butyl-12-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 123320023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).