[2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C38H35F9N2O9S — CID 11722020

IUPAC[2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESO=C(CCCCCCCCCC[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/C37H35F6N2O6.CHF3O3S/c38-36(39,40)26-16-13-17-27(37(41,42)43)34(26)50-35(49)33-24-14-8-10-18-28(24)44(29-19-11-9-15-25(29)33)23-12-6-4-2-1-3-5-7-20-32(48)51-45-30(46)21-22-31(45)47;2-1(3,4)8(5,6)7/h8-11,13-19H,1-7,12,20-23H2;(H,5,6,7)/q+1;/p-1
InChIKeyNVIRJOPPBHOYGI-UHFFFAOYSA-M
MW866.75 g/mol
LogP8.71
Rot. Bonds14

About [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate

[2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 11722020) has the molecular formula C38H35F9N2O9S and a molecular weight of 866.75 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID11722020
Molecular FormulaC38H35F9N2O9S
Molecular Weight866.75 g/mol
Exact Mass866.19
IUPAC Name[2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESO=C(CCCCCCCCCC[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/C37H35F6N2O6.CHF3O3S/c38-36(39,40)26-16-13-17-27(37(41,42)43)34(26)50-35(49)33-24-14-8-10-18-28(24)44(29-19-11-9-15-25(29)33)23-12-6-4-2-1-3-5-7-20-32(48)51-45-30(46)21-22-31(45)47;2-1(3,4)8(5,6)7/h8-11,13-19H,1-7,12,20-23H2;(H,5,6,7)/q+1;/p-1
InChIKeyNVIRJOPPBHOYGI-UHFFFAOYSA-M
XLogP8.71
TPSA151.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.75
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 11722020) is [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate is O=C(CCCCCCCCCC[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-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is NVIRJOPPBHOYGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H35F6N2O6.CHF3O3S/c38-36(39,40)26-16-13-17-27(37(41,42)43)34(26)50-35(49)33-24-14-8-10-18-28(24)44(29-19-11-9-15-25(29)33)23-12-6-4-2-1-3-5-7-20-32(48)51-45-30(46)21-22-31(45)47;2-1(3,4)8(5,6)7/h8-11,13-19H,1-7,12,20-23H2;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
[2,6-bis(trifluoromethyl)phenyl] 10-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 866.75 g/mol, XLogP of 8.71, 14 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-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]acridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 11722020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).