2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium

C49H55FN2+2 — CID 170384578

About 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium

2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium (PubChem CID 170384578) has the molecular formula C49H55FN2+2 and a molecular weight of 690.99 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium
• PubChem CID: 170384578
• Molecular Formula: C49H55FN2+2
• Molecular Weight: 690.99 g/mol
• Exact Mass: 690.43
• IUPAC Name: 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium
• SMILES: Cc1ccc(C)c(-c2ccc3c(C4CCC(C5CCC(c6ccc7ccc(-c8cc(C)cc(C)c8C)[n+](C)c7c6)CC5)CC4)c(F)ccc3[n+]2C)c1
• InChI: InChI=1S/C49H55FN2/c1-30-8-9-32(3)42(27-30)46-24-21-41-45(51(46)6)25-22-44(50)49(41)39-17-14-36(15-18-39)35-10-12-37(13-11-35)40-19-16-38-20-23-47(52(7)48(38)29-40)43-28-31(2)26-33(4)34(43)5/h8-9,16,19-29,35-37,39H,10-15,17-18H2,1-7H3/q+2
• InChIKey: NFEYKEOSFIZDMW-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 7.76 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.99
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium?

The IUPAC name of 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium (CID 170384578) is 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium.

What is the SMILES notation for 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium?

The canonical SMILES for 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium is Cc1ccc(C)c(-c2ccc3c(C4CCC(C5CCC(c6ccc7ccc(-c8cc(C)cc(C)c8C)[n+](C)c7c6)CC5)CC4)c(F)ccc3[n+]2C)c1.

What is the InChIKey of 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium?

The InChIKey is NFEYKEOSFIZDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55FN2/c1-30-8-9-32(3)42(27-30)46-24-21-41-45(51(46)6)25-22-44(50)49(41)39-17-14-36(15-18-39)35-10-12-37(13-11-35)40-19-16-38-20-23-47(52(7)48(38)29-40)43-28-31(2)26-33(4)34(43)5/h8-9,16,19-29,35-37,39H,10-15,17-18H2,1-7H3/q+2.

What are the key properties of 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium?

2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium has a molecular weight of 690.99 g/mol, XLogP of 11.90, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenyl)-6-fluoro-1-methyl-5-[4-[4-[1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium-7-yl]cyclohexyl]cyclohexyl]quinolin-1-ium is sourced from PubChem (CID 170384578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).