9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene

C28H23FN3+ — CID 170684870

About 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene

9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene (PubChem CID 170684870) has the molecular formula C28H23FN3+ and a molecular weight of 420.51 g/mol. Its IUPAC name is 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene.

Molecular Properties

• Compound Name: 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene
• PubChem CID: 170684870
• Molecular Formula: C28H23FN3+
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.19
• IUPAC Name: 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene
• SMILES: [C-]#[N+]C(C)(C)Cc1cc2cc[n+](C)c3c4c(C)cc(F)c5c6ccccc6n(c(c1)c23)c54
• InChI: InChI=1S/C28H23FN3/c1-16-12-20(29)25-19-8-6-7-9-21(19)32-22-14-17(15-28(2,3)30-4)13-18-10-11-31(5)26(24(18)22)23(16)27(25)32/h6-14H,15H2,1-3,5H3/q+1
• InChIKey: RGFCBDNCYKLAHN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 12.65 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene?

The IUPAC name of 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene (CID 170684870) is 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene.

What is the SMILES notation for 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene?

The canonical SMILES for 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene is [C-]#[N+]C(C)(C)Cc1cc2cc[n+](C)c3c4c(C)cc(F)c5c6ccccc6n(c(c1)c23)c54.

What is the InChIKey of 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene?

The InChIKey is RGFCBDNCYKLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN3/c1-16-12-20(29)25-19-8-6-7-9-21(19)32-22-14-17(15-28(2,3)30-4)13-18-10-11-31(5)26(24(18)22)23(16)27(25)32/h6-14H,15H2,1-3,5H3/q+1.

What are the key properties of 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene?

9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene has a molecular weight of 420.51 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-19-(2-isocyano-2-methylpropyl)-11,14-dimethyl-1-aza-14-azoniahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8,10,12(22),13,15,17,19,21(23)-undecaene is sourced from PubChem (CID 170684870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).