3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

C27H18FN2+ — CID 170232057

About 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene

3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (PubChem CID 170232057) has the molecular formula C27H18FN2+ and a molecular weight of 389.45 g/mol. Its IUPAC name is 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
• PubChem CID: 170232057
• Molecular Formula: C27H18FN2+
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.14
• IUPAC Name: 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
• SMILES: Cc1c2ccccc2cc2c1c1c3c(ccc4c5cccc(F)c5n2c43)cc[n+]1C
• InChI: InChI=1S/C27H18FN2/c1-15-18-7-4-3-6-17(18)14-22-23(15)27-24-16(12-13-29(27)2)10-11-20-19-8-5-9-21(28)25(19)30(22)26(20)24/h3-14H,1-2H3/q+1
• InChIKey: GEQLXFWBKWKCTD-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 8.29 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	6.42
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-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

The IUPAC name of 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene (CID 170232057) is 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene.

What is the SMILES notation for 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

The canonical SMILES for 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is Cc1c2ccccc2cc2c1c1c3c(ccc4c5cccc(F)c5n2c43)cc[n+]1C.

What is the InChIKey of 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

The InChIKey is GEQLXFWBKWKCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN2/c1-15-18-7-4-3-6-17(18)14-22-23(15)27-24-16(12-13-29(27)2)10-11-20-19-8-5-9-21(28)25(19)30(22)26(20)24/h3-14H,1-2H3/q+1.

What are the key properties of 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene?

3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene has a molecular weight of 389.45 g/mol, XLogP of 6.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-14,17-dimethyl-1-aza-14-azoniaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 170232057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).