10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate

C21H16F3NO3S — CID 13416664

IUPAC10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H16N.CHF3O3S/c1-21-18-13-7-5-11-16(18)20(15-9-3-2-4-10-15)17-12-6-8-14-19(17)21;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDKRQNJOTQBQYCY-UHFFFAOYSA-M
MW419.42 g/mol
LogP4.54
Rot. Bonds1

About 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate

10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate (PubChem CID 13416664) has the molecular formula C21H16F3NO3S and a molecular weight of 419.42 g/mol. Its IUPAC name is 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate
PubChem CID13416664
Molecular FormulaC21H16F3NO3S
Molecular Weight419.42 g/mol
Exact Mass419.08
IUPAC Name10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H16N.CHF3O3S/c1-21-18-13-7-5-11-16(18)20(15-9-3-2-4-10-15)17-12-6-8-14-19(17)21;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyDKRQNJOTQBQYCY-UHFFFAOYSA-M
XLogP4.54
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1'-Diethyl-2,2'-cyanine iodide
CID 5484462
9-Methylacridine
CID 11913
Pinacyanol chloride
CID 6364575
quinolinium, 2-methyl-1-(3-sulfopropyl)-, inner salt
CID 103914
1-ethyl-2-[3-(1-ethylquinolin-2(1H)-ylidene)prop-1-en-1-yl]quinolinium
CID 1551050
Pseudoisocyanine chloride
CID 5717105
4'-(9-Acridinylamino)methanesulfonanilide
CID 107678
Carbocyanine
CID 5463350
9-Phenylacridine
CID 69041
1,1'-Diethyl-2,2'-dicarbocyanine iodide
CID 5702691
10-Methylacridinium
CID 22000
2-(4-(Methylsulfonyl)phenyl)-3-phenylquinoline
CID 46232132

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate (CID 13416664) is 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate is C[n+]1c2ccccc2c(-c2ccccc2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate?
The InChIKey is DKRQNJOTQBQYCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N.CHF3O3S/c1-21-18-13-7-5-11-16(18)20(15-9-3-2-4-10-15)17-12-6-8-14-19(17)21;2-1(3,4)8(5,6)7/h2-14H,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate?
10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate has a molecular weight of 419.42 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-phenylacridin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 13416664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).