19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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

C33H30FN2+ — CID 170685182

About 19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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-(1-adamantyl)-6-fluoro-11,14-dimethyl-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 170685182) has the molecular formula C33H30FN2+ and a molecular weight of 473.62 g/mol. Its IUPAC name is 19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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-(1-adamantyl)-6-fluoro-11,14-dimethyl-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: 170685182
• Molecular Formula: C33H30FN2+
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.24
• IUPAC Name: 19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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: Cc1ccc2c3c(F)cccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c1c23)c54
• InChI: InChI=1S/C33H30FN2/c1-18-6-7-24-30-25(34)4-3-5-26(30)36-27-14-23(33-15-19-10-20(16-33)12-21(11-19)17-33)13-22-8-9-35(2)32(29(22)27)28(18)31(24)36/h3-9,13-14,19-21H,10-12,15-17H2,1-2H3/q+1
• InChIKey: UBAJYRSAQABERG-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	7.73
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-(1-adamantyl)-6-fluoro-11,14-dimethyl-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-(1-adamantyl)-6-fluoro-11,14-dimethyl-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 170685182) is 19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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-(1-adamantyl)-6-fluoro-11,14-dimethyl-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-(1-adamantyl)-6-fluoro-11,14-dimethyl-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 Cc1ccc2c3c(F)cccc3n3c4cc(C56CC7CC(CC(C7)C5)C6)cc5cc[n+](C)c(c1c23)c54.

What is the InChIKey of 19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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 UBAJYRSAQABERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN2/c1-18-6-7-24-30-25(34)4-3-5-26(30)36-27-14-23(33-15-19-10-20(16-33)12-21(11-19)17-33)13-22-8-9-35(2)32(29(22)27)28(18)31(24)36/h3-9,13-14,19-21H,10-12,15-17H2,1-2H3/q+1.

What are the key properties of 19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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-(1-adamantyl)-6-fluoro-11,14-dimethyl-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 473.62 g/mol, XLogP of 7.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(1-adamantyl)-6-fluoro-11,14-dimethyl-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 170685182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).