trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate

C34H27F3N2O7S — CID 54491424

IUPACtrifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate
SMILESCc1cc(C)c(OC(=O)c2c3ccccc3[n+](C)c3ccc(CN4C(=O)c5ccccc5C4=O)cc23)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H27N2O4.CHF3O3S/c1-19-15-20(2)30(21(3)16-19)39-33(38)29-25-11-7-8-12-27(25)34(4)28-14-13-22(17-26(28)29)18-35-31(36)23-9-5-6-10-24(23)32(35)37;2-1(3,4)8(5,6)7/h5-17H,18H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyXVZNXTICHXZYGF-UHFFFAOYSA-M
MW664.66 g/mol
LogP5.81
Rot. Bonds4

About trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate

trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate (PubChem CID 54491424) has the molecular formula C34H27F3N2O7S and a molecular weight of 664.66 g/mol. Its IUPAC name is trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Nametrifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate
PubChem CID54491424
Molecular FormulaC34H27F3N2O7S
Molecular Weight664.66 g/mol
Exact Mass664.15
IUPAC Nametrifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate
SMILESCc1cc(C)c(OC(=O)c2c3ccccc3[n+](C)c3ccc(CN4C(=O)c5ccccc5C4=O)cc23)c(C)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H27N2O4.CHF3O3S/c1-19-15-20(2)30(21(3)16-19)39-33(38)29-25-11-7-8-12-27(25)34(4)28-14-13-22(17-26(28)29)18-35-31(36)23-9-5-6-10-24(23)32(35)37;2-1(3,4)8(5,6)7/h5-17H,18H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyXVZNXTICHXZYGF-UHFFFAOYSA-M
XLogP5.81
TPSA124.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate (CID 54491424) is trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate is Cc1cc(C)c(OC(=O)c2c3ccccc3[n+](C)c3ccc(CN4C(=O)c5ccccc5C4=O)cc23)c(C)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate?
The InChIKey is XVZNXTICHXZYGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H27N2O4.CHF3O3S/c1-19-15-20(2)30(21(3)16-19)39-33(38)29-25-11-7-8-12-27(25)34(4)28-14-13-22(17-26(28)29)18-35-31(36)23-9-5-6-10-24(23)32(35)37;2-1(3,4)8(5,6)7/h5-17H,18H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate?
trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate has a molecular weight of 664.66 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;(2,4,6-trimethylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 54491424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).