19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

C28H26FN2+ — CID 166030123

About 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene

19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (PubChem CID 166030123) has the molecular formula C28H26FN2+ and a molecular weight of 409.53 g/mol. Its IUPAC name is 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• PubChem CID: 166030123
• Molecular Formula: C28H26FN2+
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.21
• IUPAC Name: 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene
• SMILES: Cc1cc2c3ccc(CC(C)C)cc3n3c4cc(F)cc5cc[n+](C)c(c(c1C)c23)c54
• InChI: InChI=1S/C28H26FN2/c1-15(2)10-18-6-7-21-22-11-16(3)17(4)25-27(22)31(23(21)12-18)24-14-20(29)13-19-8-9-30(5)28(25)26(19)24/h6-9,11-15H,10H2,1-5H3/q+1
• InChIKey: BATYQSCGDVCIBT-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	6.77
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 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The IUPAC name of 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene (CID 166030123) is 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The canonical SMILES for 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is Cc1cc2c3ccc(CC(C)C)cc3n3c4cc(F)cc5cc[n+](C)c(c(c1C)c23)c54.

What is the InChIKey of 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

The InChIKey is BATYQSCGDVCIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN2/c1-15(2)10-18-6-7-21-22-11-16(3)17(4)25-27(22)31(23(21)12-18)24-14-20(29)13-19-8-9-30(5)28(25)26(19)24/h6-9,11-15H,10H2,1-5H3/q+1.

What are the key properties of 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene?

19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene has a molecular weight of 409.53 g/mol, XLogP of 6.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-fluoro-10,11,14-trimethyl-4-(2-methylpropyl)-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8(22),9,11,13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 166030123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).