[6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride

C28H28ClN3O5 — CID 11763076

IUPAC[6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(c1)OC1=CC(=[N+](C)C)C=CC1C2c1ccccc1C(=O)ON1C(=O)CCC1=O.[Cl-]
InChIInChI=1S/C28H28N3O5.ClH/c1-29(2)17-9-11-21-23(15-17)35-24-16-18(30(3)4)10-12-22(24)27(21)19-7-5-6-8-20(19)28(34)36-31-25(32)13-14-26(31)33;/h5-12,15-16,21,27H,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyLYYFGMKBCDINHO-UHFFFAOYSA-M
MW522.00 g/mol
LogP0.28
Rot. Bonds4

About [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride

[6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride (PubChem CID 11763076) has the molecular formula C28H28ClN3O5 and a molecular weight of 522.00 g/mol. Its IUPAC name is [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride
PubChem CID11763076
Molecular FormulaC28H28ClN3O5
Molecular Weight522.00 g/mol
Exact Mass521.17
IUPAC Name[6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc2c(c1)OC1=CC(=[N+](C)C)C=CC1C2c1ccccc1C(=O)ON1C(=O)CCC1=O.[Cl-]
InChIInChI=1S/C28H28N3O5.ClH/c1-29(2)17-9-11-21-23(15-17)35-24-16-18(30(3)4)10-12-22(24)27(21)19-7-5-6-8-20(19)28(34)36-31-25(32)13-14-26(31)33;/h5-12,15-16,21,27H,13-14H2,1-4H3;1H/q+1;/p-1
InChIKeyLYYFGMKBCDINHO-UHFFFAOYSA-M
XLogP0.28
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?
The IUPAC name of [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride (CID 11763076) is [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?
The canonical SMILES for [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride is CN(C)c1ccc2c(c1)OC1=CC(=[N+](C)C)C=CC1C2c1ccccc1C(=O)ON1C(=O)CCC1=O.[Cl-].
What is the InChIKey of [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?
The InChIKey is LYYFGMKBCDINHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28N3O5.ClH/c1-29(2)17-9-11-21-23(15-17)35-24-16-18(30(3)4)10-12-22(24)27(21)19-7-5-6-8-20(19)28(34)36-31-25(32)13-14-26(31)33;/h5-12,15-16,21,27H,13-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride?
[6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride has a molecular weight of 522.00 g/mol, XLogP of 0.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-9,9a-dihydroxanthen-3-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 11763076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).