2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate

C27H21F3N2O3S — CID 44888296

About 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate

2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate (PubChem CID 44888296) has the molecular formula C27H21F3N2O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
• PubChem CID: 44888296
• Molecular Formula: C27H21F3N2O3S
• Molecular Weight: 510.54 g/mol
• Exact Mass: 510.12
• IUPAC Name: 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
• SMILES: O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2c3c(cc4c2-c2ccccc2CC4)CCc2ccccc2-3)nc1
• InChI: InChI=1S/C26H21N2.CHF3O3S/c1-3-9-22-18(7-1)12-14-20-17-21-15-13-19-8-2-4-10-23(19)26(21)28(25(20)22)24-11-5-6-16-27-24;2-1(3,4)8(5,6)7/h1-11,16-17H,12-15H2;(H,5,6,7)/q+1;/p-1
• InChIKey: JUHFXGLZDCTQDO-UHFFFAOYSA-M
• XLogP: 4.94
• TPSA: 73.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?

The IUPAC name of 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate (CID 44888296) is 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate.

What is the SMILES notation for 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?

The canonical SMILES for 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate is O=S(=O)([O-])C(F)(F)F.c1ccc(-[n+]2c3c(cc4c2-c2ccccc2CC4)CCc2ccccc2-3)nc1.

What is the InChIKey of 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?

The InChIKey is JUHFXGLZDCTQDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N2.CHF3O3S/c1-3-9-22-18(7-1)12-14-20-17-21-15-13-19-8-2-4-10-23(19)26(21)28(25(20)22)24-11-5-6-16-27-24;2-1(3,4)8(5,6)7/h1-11,16-17H,12-15H2;(H,5,6,7)/q+1;/p-1.

What are the key properties of 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate?

2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate has a molecular weight of 510.54 g/mol, XLogP of 4.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyridin-2-yl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate is sourced from PubChem (CID 44888296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).