3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

C25H23F3NOS+ — CID 164722196

About 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene

3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (PubChem CID 164722196) has the molecular formula C25H23F3NOS+ and a molecular weight of 442.53 g/mol. Its IUPAC name is 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.

Molecular Properties

• Compound Name: 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
• PubChem CID: 164722196
• Molecular Formula: C25H23F3NOS+
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.14
• IUPAC Name: 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene
• SMILES: Cc1c2c(c(C)c3sccc13)Oc1cc(CC(C)(C)C(F)(F)F)cc3cc[n+](C)c-2c13
• InChI: InChI=1S/C25H23F3NOS/c1-13-17-7-9-31-23(17)14(2)22-19(13)21-20-16(6-8-29(21)5)10-15(11-18(20)30-22)12-24(3,4)25(26,27)28/h6-11H,12H2,1-5H3/q+1
• InChIKey: CKQVGQRPGIUOTJ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

The IUPAC name of 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene (CID 164722196) is 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene.

What is the SMILES notation for 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

The canonical SMILES for 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is Cc1c2c(c(C)c3sccc13)Oc1cc(CC(C)(C)C(F)(F)F)cc3cc[n+](C)c-2c13.

What is the InChIKey of 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

The InChIKey is CKQVGQRPGIUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3NOS/c1-13-17-7-9-31-23(17)14(2)22-19(13)21-20-16(6-8-29(21)5)10-15(11-18(20)30-22)12-24(3,4)25(26,27)28/h6-11H,12H2,1-5H3/q+1.

What are the key properties of 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene?

3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene has a molecular weight of 442.53 g/mol, XLogP of 7.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,19-trimethyl-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-11-oxa-7-thia-19-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,5,8,12(20),13,15,17-nonaene is sourced from PubChem (CID 164722196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).