9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene

C24H20FN2S+ — CID 170684641

About 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene

9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene (PubChem CID 170684641) has the molecular formula C24H20FN2S+ and a molecular weight of 387.50 g/mol. Its IUPAC name is 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene.

Molecular Properties

• Compound Name: 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene
• PubChem CID: 170684641
• Molecular Formula: C24H20FN2S+
• Molecular Weight: 387.50 g/mol
• Exact Mass: 387.13
• IUPAC Name: 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene
• SMILES: Cc1cc(F)c2c3ccccc3n3c4c(C(C)C)sc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C24H20FN2S/c1-12(2)24-23-20-17(28-24)9-10-26(4)21(20)18-13(3)11-15(25)19-14-7-5-6-8-16(14)27(23)22(18)19/h5-12H,1-4H3/q+1
• InChIKey: BKJURRFEPQXFNT-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 8.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.50
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?

The IUPAC name of 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene (CID 170684641) is 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene.

What is the SMILES notation for 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?

The canonical SMILES for 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene is Cc1cc(F)c2c3ccccc3n3c4c(C(C)C)sc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?

The InChIKey is BKJURRFEPQXFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN2S/c1-12(2)24-23-20-17(28-24)9-10-26(4)21(20)18-13(3)11-15(25)19-14-7-5-6-8-16(14)27(23)22(18)19/h5-12H,1-4H3/q+1.

What are the key properties of 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene?

9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene has a molecular weight of 387.50 g/mol, XLogP of 6.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-11,14-dimethyl-19-propan-2-yl-18-thia-1-aza-14-azoniahexacyclo[10.8.1.113,17.02,7.08,21.020,22]docosa-2,4,6,8,10,12(21),13,15,17(22),19-decaene is sourced from PubChem (CID 170684641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).