(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C24H20F3NO5S — CID 18752332

IUPAC(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1cccc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H20NO2.CHF3O3S/c1-15-9-8-10-16(2)22(15)26-23(25)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyMANMANRKJSSKFR-UHFFFAOYSA-M
MW491.49 g/mol
LogP4.70
Rot. Bonds2

About (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 18752332) has the molecular formula C24H20F3NO5S and a molecular weight of 491.49 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID18752332
Molecular FormulaC24H20F3NO5S
Molecular Weight491.49 g/mol
Exact Mass491.10
IUPAC Name(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1cccc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H20NO2.CHF3O3S/c1-15-9-8-10-16(2)22(15)26-23(25)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyMANMANRKJSSKFR-UHFFFAOYSA-M
XLogP4.70
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 54.70
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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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 18752332) is (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is Cc1cccc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is MANMANRKJSSKFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20NO2.CHF3O3S/c1-15-9-8-10-16(2)22(15)26-23(25)21-17-11-4-6-13-19(17)24(3)20-14-7-5-12-18(20)21;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 491.49 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 18752332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).