[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate

C28H23N2O6+ — CID 102286973

IUPAC[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2CCC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C28H23N2O6/c1-29-21-11-5-3-9-19(21)27(20-10-4-6-12-22(20)29)28(34)35-23-13-7-2-8-18(23)14-17-26(33)36-30-24(31)15-16-25(30)32/h2-13H,14-17H2,1H3/q+1
InChIKeySECWTKTYRNOUSS-UHFFFAOYSA-N
MW483.50 g/mol
LogP3.58
Rot. Bonds6

About [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate

[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate (PubChem CID 102286973) has the molecular formula C28H23N2O6+ and a molecular weight of 483.50 g/mol. Its IUPAC name is [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
PubChem CID102286973
Molecular FormulaC28H23N2O6+
Molecular Weight483.50 g/mol
Exact Mass483.16
IUPAC Name[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2CCC(=O)ON2C(=O)CCC2=O)c2ccccc21
InChIInChI=1S/C28H23N2O6/c1-29-21-11-5-3-9-19(21)27(20-10-4-6-12-22(20)29)28(34)35-23-13-7-2-8-18(23)14-17-26(33)36-30-24(31)15-16-25(30)32/h2-13H,14-17H2,1H3/q+1
InChIKeySECWTKTYRNOUSS-UHFFFAOYSA-N
XLogP3.58
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
The IUPAC name of [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate (CID 102286973) is [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate.
What is the SMILES notation for [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
The canonical SMILES for [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate is C[n+]1c2ccccc2c(C(=O)Oc2ccccc2CCC(=O)ON2C(=O)CCC2=O)c2ccccc21.
What is the InChIKey of [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
The InChIKey is SECWTKTYRNOUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O6/c1-29-21-11-5-3-9-19(21)27(20-10-4-6-12-22(20)29)28(34)35-23-13-7-2-8-18(23)14-17-26(33)36-30-24(31)15-16-25(30)32/h2-13H,14-17H2,1H3/q+1.
What are the key properties of [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate?
[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate has a molecular weight of 483.50 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate is sourced from PubChem (CID 102286973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).