2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate

C29H26F3NO3S — CID 44888293

About 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate

2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate (PubChem CID 44888293) has the molecular formula C29H26F3NO3S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate
• PubChem CID: 44888293
• Molecular Formula: C29H26F3NO3S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.16
• IUPAC Name: 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate
• SMILES: CC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C28H26N.CHF3O3S/c1-20(2)29-27(23-14-7-4-8-15-23)19-26(21-11-5-3-6-12-21)25-18-17-22-13-9-10-16-24(22)28(25)29;2-1(3,4)8(5,6)7/h3-16,19-20H,17-18H2,1-2H3;(H,5,6,7)/q+1;/p-1
• InChIKey: FSSYZMCWRFCHQG-UHFFFAOYSA-M
• XLogP: 6.71
• TPSA: 61.08 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate?

The IUPAC name of 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate (CID 44888293) is 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate.

What is the SMILES notation for 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate?

The canonical SMILES for 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate is CC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate?

The InChIKey is FSSYZMCWRFCHQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N.CHF3O3S/c1-20(2)29-27(23-14-7-4-8-15-23)19-26(21-11-5-3-6-12-21)25-18-17-22-13-9-10-16-24(22)28(25)29;2-1(3,4)8(5,6)7/h3-16,19-20H,17-18H2,1-2H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate?

2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate has a molecular weight of 525.59 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 44888293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).