8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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

C48H49F3N3S+3 — CID 123957227

About 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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 123957227) has the molecular formula C48H49F3N3S+3 and a molecular weight of 757.00 g/mol. Its IUPAC name is 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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: 123957227
• Molecular Formula: C48H49F3N3S+3
• Molecular Weight: 757.00 g/mol
• Exact Mass: 756.36
• IUPAC Name: 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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: CCCCc1cccc2sc3c4c(ccc3c12)C(CCC1(CC)[n+]2ccccc2C2=CC(C(F)(F)F)=[N+]=C(C2)C(C)C1(C)CC)[n+]1c-4ccc2ccccc21
• InChI: InChI=1S/C48H49F3N3S/c1-6-9-15-32-17-14-20-41-43(32)35-23-22-34-39(54-38-19-11-10-16-31(38)21-24-40(54)44(34)45(35)55-41)25-26-47(8-3)46(5,7-2)30(4)36-28-33(29-42(52-36)48(49,50)51)37-18-12-13-27-53(37)47/h10-14,16-24,27,29-30,39H,6-9,15,25-26,28H2,1-5H3/q+3
• InChIKey: OFUOZCHJIGNGKX-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 21.86 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.00
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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 123957227) is 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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 CCCCc1cccc2sc3c4c(ccc3c12)C(CCC1(CC)[n+]2ccccc2C2=CC(C(F)(F)F)=[N+]=C(C2)C(C)C1(C)CC)[n+]1c-4ccc2ccccc21.

What is the InChIKey of 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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 OFUOZCHJIGNGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49F3N3S/c1-6-9-15-32-17-14-20-41-43(32)35-23-22-34-39(54-38-19-11-10-16-31(38)21-24-40(54)44(34)45(35)55-41)25-26-47(8-3)46(5,7-2)30(4)36-28-33(29-42(52-36)48(49,50)51)37-18-12-13-27-53(37)47/h10-14,16-24,27,29-30,39H,6-9,15,25-26,28H2,1-5H3/q+3.

What are the key properties of 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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 757.00 g/mol, XLogP of 11.65, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-14-[2-[8,9-diethyl-9,10-dimethyl-13-(trifluoromethyl)-7,12-diazoniatricyclo[9.3.1.02,7]pentadeca-1(14),2,4,6,11,12-hexaen-8-yl]ethyl]-3-thia-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 123957227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).