(2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C25H22F3NO5S — CID 139079842

IUPAC(2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCC(C)c1ccccc1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H22NO2.CHF3O3S/c1-16(2)17-10-6-9-15-22(17)27-24(26)23-18-11-4-7-13-20(18)25(3)21-14-8-5-12-19(21)23;2-1(3,4)8(5,6)7/h4-16H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyAHLGZARJLSRHRZ-UHFFFAOYSA-M
MW505.51 g/mol
LogP5.21
Rot. Bonds3

About (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 139079842) has the molecular formula C25H22F3NO5S and a molecular weight of 505.51 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID139079842
Molecular FormulaC25H22F3NO5S
Molecular Weight505.51 g/mol
Exact Mass505.12
IUPAC Name(2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCC(C)c1ccccc1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H22NO2.CHF3O3S/c1-16(2)17-10-6-9-15-22(17)27-24(26)23-18-11-4-7-13-20(18)25(3)21-14-8-5-12-19(21)23;2-1(3,4)8(5,6)7/h4-16H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyAHLGZARJLSRHRZ-UHFFFAOYSA-M
XLogP5.21
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethylphenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1739332
6-Fluoro-3-methyl-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
CID 13960632
2-[4-(2-Ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid
CID 69568791
Phenyl 6-methyl-2-(4-methylphenyl)-4-quinolinecarboxylate
CID 1739372
Phenyl acridine-9-carboxylate
CID 517916
4-Methylphenyl 6-methyl-2-phenylquinoline-4-carboxylate
CID 1739279
3-Methylphenyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2338477
(4-Methoxycarbonylphenyl) 2-ethyl-3-methylquinoline-4-carboxylate
CID 2528798
Sodium 6-fluoro-3-methyl-2-(3-phenylphenoxy)quinoline-4-carboxylate
CID 44293941
2-(3,5-Dimethyl-4-phenoxyphenyl)-6-fluoroquinoline-4-carboxylic acid
CID 71816638
2-[(E)-2-(2-ethoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 6045771
10-Methyl-9-(phenoxycarbonyl)acridinium fluorosulfonate
CID 16218376

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 139079842) is (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is CC(C)c1ccccc1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is AHLGZARJLSRHRZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22NO2.CHF3O3S/c1-16(2)17-10-6-9-15-22(17)27-24(26)23-18-11-4-7-13-20(18)25(3)21-14-8-5-12-19(21)23;2-1(3,4)8(5,6)7/h4-16H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 505.51 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 139079842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).