[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium

C24H23N2O2Se+ — CID 11496779

IUPAC[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3[se]c2c1
InChIInChI=1S/C24H22N2O2Se/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3/p+1
InChIKeyQYGAEDDRCQCPIQ-UHFFFAOYSA-O
MW450.42 g/mol
LogP3.46
Rot. Bonds3

About [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium

[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium (PubChem CID 11496779) has the molecular formula C24H23N2O2Se+ and a molecular weight of 450.42 g/mol. Its IUPAC name is [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium
PubChem CID11496779
Molecular FormulaC24H23N2O2Se+
Molecular Weight450.42 g/mol
Exact Mass451.09
IUPAC Name[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3[se]c2c1
InChIInChI=1S/C24H22N2O2Se/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3/p+1
InChIKeyQYGAEDDRCQCPIQ-UHFFFAOYSA-O
XLogP3.46
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11620293
[6-(dimethylamino)-9-(2,4,6-trimethylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11678770
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium
CID 11504090
[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium
CID 11635224
lithium 5-[3-(dimethylamino)-6-dimethylazaniumylideneselenoxanthen-9-yl]thiophene-2-carboxylate
CID 102081019
[6-(dimethylamino)-9-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]selenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11657516
[6-(dimethylamino)-9-methylselenoxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11504089
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
CID 175727431
CID 175727431
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11621054

Frequently Asked Questions

What is the IUPAC name of [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium (CID 11496779) is [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](C)C)cc-3[se]c2c1.
What is the InChIKey of [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium?
The InChIKey is QYGAEDDRCQCPIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N2O2Se/c1-25(2)15-9-11-19-21(13-15)29-22-14-16(26(3)4)10-12-20(22)23(19)17-7-5-6-8-18(17)24(27)28/h5-14H,1-4H3/p+1.
What are the key properties of [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium?
[9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium has a molecular weight of 450.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-carboxyphenyl)-6-(dimethylamino)selenoxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 11496779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).