8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

C41H39F3N7O+3 — CID 123792516

About 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene

8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (PubChem CID 123792516) has the molecular formula C41H39F3N7O+3 and a molecular weight of 702.80 g/mol. Its IUPAC name is 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• PubChem CID: 123792516
• Molecular Formula: C41H39F3N7O+3
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.32
• IUPAC Name: 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
• SMILES: CCCCc1cccc2oc3c4c(ccc3c12)C(=C1CC1(CC)[n+]1ccccc1-c1n(CCC)nc(C(F)(F)F)[n+]1C)[n+]1c-4ccc2nccnc21
• InChI: InChI=1S/C41H39F3N7O/c1-5-8-12-25-13-11-15-32-33(25)27-17-16-26-34(36(27)52-32)30-19-18-29-37(46-21-20-45-29)51(30)35(26)28-24-40(28,7-3)49-23-10-9-14-31(49)38-48(4)39(41(42,43)44)47-50(38)22-6-2/h9-11,13-21,23H,5-8,12,22,24H2,1-4H3/q+3
• InChIKey: KPPSVPPMQXJMPS-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 68.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	8.01
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 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene (CID 123792516) is 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is CCCCc1cccc2oc3c4c(ccc3c12)C(=C1CC1(CC)[n+]1ccccc1-c1n(CCC)nc(C(F)(F)F)[n+]1C)[n+]1c-4ccc2nccnc21.

What is the InChIKey of 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

The InChIKey is KPPSVPPMQXJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F3N7O/c1-5-8-12-25-13-11-15-32-33(25)27-17-16-26-34(36(27)52-32)30-19-18-29-37(46-21-20-45-29)51(30)35(26)28-24-40(28,7-3)49-23-10-9-14-31(49)38-48(4)39(41(42,43)44)47-50(38)22-6-2/h9-11,13-21,23H,5-8,12,22,24H2,1-4H3/q+3.

What are the key properties of 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene?

8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene has a molecular weight of 702.80 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-14-[2-ethyl-2-[2-[4-methyl-2-propyl-5-(trifluoromethyl)-1,2,4-triazol-4-ium-3-yl]pyridin-1-ium-1-yl]cyclopropylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 123792516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).