9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene

C28H20FN2O+ — CID 170232444

About 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene

9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene (PubChem CID 170232444) has the molecular formula C28H20FN2O+ and a molecular weight of 419.48 g/mol. Its IUPAC name is 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene.

Molecular Properties

• Compound Name: 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
• PubChem CID: 170232444
• Molecular Formula: C28H20FN2O+
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.16
• IUPAC Name: 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
• SMILES: COc1c2ccccc2c(C)c2c1n1c3ccccc3c3c(F)cc4cc[n+](C)c2c4c31
• InChI: InChI=1S/C28H20FN2O/c1-15-17-8-4-5-9-18(17)28(32-3)27-22(15)25-23-16(12-13-30(25)2)14-20(29)24-19-10-6-7-11-21(19)31(27)26(23)24/h4-14H,1-3H3/q+1
• InChIKey: HONFEMNJAGKUER-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 17.52 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?

The IUPAC name of 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene (CID 170232444) is 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene.

What is the SMILES notation for 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?

The canonical SMILES for 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene is COc1c2ccccc2c(C)c2c1n1c3ccccc3c3c(F)cc4cc[n+](C)c2c4c31.

What is the InChIKey of 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?

The InChIKey is HONFEMNJAGKUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN2O/c1-15-17-8-4-5-9-18(17)28(32-3)27-22(15)25-23-16(12-13-30(25)2)14-20(29)24-19-10-6-7-11-21(19)31(27)26(23)24/h4-14H,1-3H3/q+1.

What are the key properties of 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene?

9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene has a molecular weight of 419.48 g/mol, XLogP of 6.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoro-24-methoxy-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene is sourced from PubChem (CID 170232444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).