14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C39H31F3N4O+2 — CID 123881605

About 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 123881605) has the molecular formula C39H31F3N4O+2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• PubChem CID: 123881605
• Molecular Formula: C39H31F3N4O+2
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.24
• IUPAC Name: 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• SMILES: CCC12C(C3c4ccc5oc6ccccc6c5c4-c4ccc5ccccc5[n+]43)CC1(CC)[n+]1ccccc1-c1cc(C(F)(F)F)nn12
• InChI: InChI=1S/C39H31F3N4O/c1-3-37-22-26(38(37,4-2)46-30(21-33(43-46)39(40,41)42)28-14-9-10-20-44(28)37)36-25-17-19-32-35(24-12-6-8-15-31(24)47-32)34(25)29-18-16-23-11-5-7-13-27(23)45(29)36/h5-21,26,36H,3-4,22H2,1-2H3/q+2
• InChIKey: XTAIDRGGBMAYEL-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 38.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	8.71
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 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 123881605) is 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is CCC12C(C3c4ccc5oc6ccccc6c5c4-c4ccc5ccccc5[n+]43)CC1(CC)[n+]1ccccc1-c1cc(C(F)(F)F)nn12.

What is the InChIKey of 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The InChIKey is XTAIDRGGBMAYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N4O/c1-3-37-22-26(38(37,4-2)46-30(21-33(43-46)39(40,41)42)28-14-9-10-20-44(28)37)36-25-17-19-32-35(24-12-6-8-15-31(24)47-32)34(25)29-18-16-23-11-5-7-13-27(23)45(29)36/h5-21,26,36H,3-4,22H2,1-2H3/q+2.

What are the key properties of 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 628.70 g/mol, XLogP of 8.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2,5-diethyl-8-(trifluoromethyl)-6,7-diaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),7,9,11,13-pentaen-4-yl]-9-oxa-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 123881605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).