[2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C31H21F9N2O9S — CID 11700574

IUPAC[2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESO=C(CCC[n+]1c2ccccc2c(C(=O)Oc2c(C(F)(F)F)cccc2C(F)(F)F)c2ccccc21)ON1C(=O)CCC1=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H21F6N2O6.CHF3O3S/c31-29(32,33)19-9-5-10-20(30(34,35)36)27(19)43-28(42)26-17-7-1-3-11-21(17)37(22-12-4-2-8-18(22)26)16-6-13-25(41)44-38-23(39)14-15-24(38)40;2-1(3,4)8(5,6)7/h1-5,7-12H,6,13-16H2;(H,5,6,7)/q+1;/p-1
InChIKeyNOYWUNLLZGMMLN-UHFFFAOYSA-M
MW768.56 g/mol
LogP5.98
Rot. Bonds7

About [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate

[2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 11700574) has the molecular formula C31H21F9N2O9S and a molecular weight of 768.56 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID11700574
Molecular FormulaC31H21F9N2O9S
Molecular Weight768.56 g/mol
Exact Mass768.08
IUPAC Name[2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESO=C(CCC[n+]1c2ccccc2c(C(=O)Oc2c(C(F)(F)F)cccc2C(F)(F)F)c2ccccc21)ON1C(=O)CCC1=O.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C30H21F6N2O6.CHF3O3S/c31-29(32,33)19-9-5-10-20(30(34,35)36)27(19)43-28(42)26-17-7-1-3-11-21(17)37(22-12-4-2-8-18(22)26)16-6-13-25(41)44-38-23(39)14-15-24(38)40;2-1(3,4)8(5,6)7/h1-5,7-12H,6,13-16H2;(H,5,6,7)/q+1;/p-1
InChIKeyNOYWUNLLZGMMLN-UHFFFAOYSA-M
XLogP5.98
TPSA151.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.56
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 11700574) is [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate is O=C(CCC[n+]1c2ccccc2c(C(=O)Oc2c(C(F)(F)F)cccc2C(F)(F)F)c2ccccc21)ON1C(=O)CCC1=O.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is NOYWUNLLZGMMLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H21F6N2O6.CHF3O3S/c31-29(32,33)19-9-5-10-20(30(34,35)36)27(19)43-28(42)26-17-7-1-3-11-21(17)37(22-12-4-2-8-18(22)26)16-6-13-25(41)44-38-23(39)14-15-24(38)40;2-1(3,4)8(5,6)7/h1-5,7-12H,6,13-16H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
[2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 768.56 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trifluoromethyl)phenyl] 10-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 11700574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).