14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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

C38H32F3N5O+2 — CID 123589941

About 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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 123589941) has the molecular formula C38H32F3N5O+2 and a molecular weight of 631.70 g/mol. Its IUPAC name is 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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: 123589941
• Molecular Formula: C38H32F3N5O+2
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.25
• IUPAC Name: 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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: CCC1(CC)CC(C2c3ccc4oc5ccccc5c4c3-c3cc(C)c4ccccc4[n+]32)n2nc(C(F)(F)F)nc2-c2cccc[n+]21
• InChI: InChI=1S/C38H32F3N5O/c1-4-37(5-2)21-29(46-35(27-15-10-11-19-44(27)37)42-36(43-46)38(39,40)41)34-25-17-18-31-33(24-13-7-9-16-30(24)47-31)32(25)28-20-22(3)23-12-6-8-14-26(23)45(28)34/h6-20,29,34H,4-5,21H2,1-3H3/q+2
• InChIKey: GPPKUDLURSMFPA-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 51.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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 123589941) is 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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 CCC1(CC)CC(C2c3ccc4oc5ccccc5c4c3-c3cc(C)c4ccccc4[n+]32)n2nc(C(F)(F)F)nc2-c2cccc[n+]21.

What is the InChIKey of 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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 GPPKUDLURSMFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N5O/c1-4-37(5-2)21-29(46-35(27-15-10-11-19-44(27)37)42-36(43-46)38(39,40)41)34-25-17-18-31-33(24-13-7-9-16-30(24)47-31)32(25)28-20-22(3)23-12-6-8-14-26(23)45(28)34/h6-20,29,34H,4-5,21H2,1-3H3/q+2.

What are the key properties of 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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 631.70 g/mol, XLogP of 8.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[9,9-diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-22-methyl-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 123589941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).