[9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium

C28H23N2O7+ — CID 58341973

IUPAC[9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc2c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C28H22N2O7/c1-15-4-7-19-22(12-15)36-23-14-17(29(2)3)6-9-20(23)26(19)21-13-16(5-8-18(21)27(33)34)28(35)37-30-24(31)10-11-25(30)32/h4-9,12-14H,10-11H2,1-3H3/p+1
InChIKeyJQTQHUFZOLCYNT-UHFFFAOYSA-O
MW499.50 g/mol
LogP3.46
Rot. Bonds4

About [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium (PubChem CID 58341973) has the molecular formula C28H23N2O7+ and a molecular weight of 499.50 g/mol. Its IUPAC name is [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
PubChem CID58341973
Molecular FormulaC28H23N2O7+
Molecular Weight499.50 g/mol
Exact Mass499.15
IUPAC Name[9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc2c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C28H22N2O7/c1-15-4-7-19-22(12-15)36-23-14-17(29(2)3)6-9-20(23)26(19)21-13-16(5-8-18(21)27(33)34)28(35)37-30-24(31)10-11-25(30)32/h4-9,12-14H,10-11H2,1-3H3/p+1
InChIKeyJQTQHUFZOLCYNT-UHFFFAOYSA-O
XLogP3.46
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium (CID 58341973) is [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium is Cc1ccc2c(-c3cc(C(=O)ON4C(=O)CCC4=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The InChIKey is JQTQHUFZOLCYNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H22N2O7/c1-15-4-7-19-22(12-15)36-23-14-17(29(2)3)6-9-20(23)26(19)21-13-16(5-8-18(21)27(33)34)28(35)37-30-24(31)10-11-25(30)32/h4-9,12-14H,10-11H2,1-3H3/p+1.
What are the key properties of [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium has a molecular weight of 499.50 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58341973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).