20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene

C44H44F3N5O+2 — CID 123358950

About 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene

20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene (PubChem CID 123358950) has the molecular formula C44H44F3N5O+2 and a molecular weight of 715.86 g/mol. Its IUPAC name is 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene.

Molecular Properties

• Compound Name: 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene
• PubChem CID: 123358950
• Molecular Formula: C44H44F3N5O+2
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.35
• IUPAC Name: 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene
• SMILES: CCCCc1ccc2c(c1)oc1cc3c(cc12)C(CC1(CC)[n+]2ccccc2-c2nc(C(F)(F)F)nn2C1(C)CC)C[n+]1c-3cc(C)c2ccccc21
• InChI: InChI=1S/C44H44F3N5O/c1-6-9-14-28-18-19-31-34-23-32-29(26-50-35-16-11-10-15-30(35)27(4)21-37(50)33(32)24-39(34)53-38(31)22-28)25-43(8-3)42(5,7-2)52-40(36-17-12-13-20-51(36)43)48-41(49-52)44(45,46)47/h10-13,15-24,29H,6-9,14,25-26H2,1-5H3/q+2
• InChIKey: ACKUSBYZFIUJOF-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 51.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	10.34
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 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene?

The IUPAC name of 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene (CID 123358950) is 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene.

What is the SMILES notation for 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene?

The canonical SMILES for 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene is CCCCc1ccc2c(c1)oc1cc3c(cc12)C(CC1(CC)[n+]2ccccc2-c2nc(C(F)(F)F)nn2C1(C)CC)C[n+]1c-3cc(C)c2ccccc21.

What is the InChIKey of 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene?

The InChIKey is ACKUSBYZFIUJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F3N5O/c1-6-9-14-28-18-19-31-34-23-32-29(26-50-35-16-11-10-15-30(35)27(4)21-37(50)33(32)24-39(34)53-38(31)22-28)25-43(8-3)42(5,7-2)52-40(36-17-12-13-20-51(36)43)48-41(49-52)44(45,46)47/h10-13,15-24,29H,6-9,14,25-26H2,1-5H3/q+2.

What are the key properties of 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene?

20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene has a molecular weight of 715.86 g/mol, XLogP of 10.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-butyl-13-[[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]methyl]-4-methyl-23-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.016,24.017,22]pentacosa-1(14),2(11),3,5,7,9,15,17(22),18,20,24-undecaene is sourced from PubChem (CID 123358950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).