3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

C23H16FN2+ — CID 170684261

About 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene

3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (PubChem CID 170684261) has the molecular formula C23H16FN2+ and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• PubChem CID: 170684261
• Molecular Formula: C23H16FN2+
• Molecular Weight: 339.39 g/mol
• Exact Mass: 339.13
• IUPAC Name: 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene
• SMILES: Cc1ccc2cccc3c2c1c1c2c(cc[n+]1C)c1cccc(F)c1n32
• InChI: InChI=1S/C23H16FN2/c1-13-9-10-14-5-3-8-18-20(14)19(13)23-22-16(11-12-25(23)2)15-6-4-7-17(24)21(15)26(18)22/h3-12H,1-2H3/q+1
• InChIKey: VZDWWVGWYBYVTR-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	339.39
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The IUPAC name of 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene (CID 170684261) is 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene.

What is the SMILES notation for 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The canonical SMILES for 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is Cc1ccc2cccc3c2c1c1c2c(cc[n+]1C)c1cccc(F)c1n32.

What is the InChIKey of 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

The InChIKey is VZDWWVGWYBYVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN2/c1-13-9-10-14-5-3-8-18-20(14)19(13)23-22-16(11-12-25(23)2)15-6-4-7-17(24)21(15)26(18)22/h3-12H,1-2H3/q+1.

What are the key properties of 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene?

3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene has a molecular weight of 339.39 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-11,14-dimethyl-1-aza-11-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17(23),18,20-undecaene is sourced from PubChem (CID 170684261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).