[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C29H23F3N2O9S — CID 139025619

IUPAC[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H23N2O6.CHF3O3S/c1-16-14-18(27(33)36-30-23(31)12-13-24(30)32)15-17(2)26(16)35-28(34)25-19-8-4-6-10-21(19)29(3)22-11-7-5-9-20(22)25;2-1(3,4)8(5,6)7/h4-11,14-15H,12-13H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyLBFGBKFFSBFJPG-UHFFFAOYSA-M
MW632.57 g/mol
LogP3.93
Rot. Bonds4

About [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 139025619) has the molecular formula C29H23F3N2O9S and a molecular weight of 632.57 g/mol. Its IUPAC name is [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID139025619
Molecular FormulaC29H23F3N2O9S
Molecular Weight632.57 g/mol
Exact Mass632.11
IUPAC Name[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C28H23N2O6.CHF3O3S/c1-16-14-18(27(33)36-30-23(31)12-13-24(30)32)15-17(2)26(16)35-28(34)25-19-8-4-6-10-21(19)29(3)22-11-7-5-9-20(22)25;2-1(3,4)8(5,6)7/h4-11,14-15H,12-13H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyLBFGBKFFSBFJPG-UHFFFAOYSA-M
XLogP3.93
TPSA151.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 139025619) is [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is LBFGBKFFSBFJPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23N2O6.CHF3O3S/c1-16-14-18(27(33)36-30-23(31)12-13-24(30)32)15-17(2)26(16)35-28(34)25-19-8-4-6-10-21(19)29(3)22-11-7-5-9-20(22)25;2-1(3,4)8(5,6)7/h4-11,14-15H,12-13H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 632.57 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 139025619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).