9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

C21H17FNOS+ — CID 166053795

About 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene

9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (PubChem CID 166053795) has the molecular formula C21H17FNOS+ and a molecular weight of 350.44 g/mol. Its IUPAC name is 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.

Molecular Properties

• Compound Name: 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
• PubChem CID: 166053795
• Molecular Formula: C21H17FNOS+
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.10
• IUPAC Name: 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene
• SMILES: Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c(F)c3ccsc3[n+]1C)O2
• InChI: InChI=1S/C21H17FNOS/c1-10-7-13-9-11(2)12(3)16-17(13)15(8-10)24-20-18(22)14-5-6-25-21(14)23(4)19(16)20/h5-9H,1-4H3/q+1
• InChIKey: AGNMNKNDBSFXAK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 13.11 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	5.72
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 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

The IUPAC name of 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene (CID 166053795) is 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene.

What is the SMILES notation for 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

The canonical SMILES for 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is Cc1cc2c3c(c(C)c(C)cc3c1)-c1c(c(F)c3ccsc3[n+]1C)O2.

What is the InChIKey of 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

The InChIKey is AGNMNKNDBSFXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FNOS/c1-10-7-13-9-11(2)12(3)16-17(13)15(8-10)24-20-18(22)14-5-6-25-21(14)23(4)19(16)20/h5-9H,1-4H3/q+1.

What are the key properties of 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene?

9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene has a molecular weight of 350.44 g/mol, XLogP of 5.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-3,14,18,19-tetramethyl-11-oxa-5-thia-3-azoniapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2(10),3,6,8,12,14,16(20),17-nonaene is sourced from PubChem (CID 166053795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).