[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt

C24H22CoN2O3 — CID 145288134

IUPAC[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
SMILESCN(C)c1ccc2c(-c3[c-]ccc(C(=O)O)c3)c3ccc(=[N+](C)C)cc-3oc2c1.[Co]
InChIInChI=1S/C24H22N2O3.Co/c1-25(2)17-8-10-19-21(13-17)29-22-14-18(26(3)4)9-11-20(22)23(19)15-6-5-7-16(12-15)24(27)28;/h5,7-14H,1-4H3,(H,27,28);
InChIKeyCEICUCBQXCNIFB-UHFFFAOYSA-N
MW445.38 g/mol
LogP3.80
Rot. Bonds3

About [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt

[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt (PubChem CID 145288134) has the molecular formula C24H22CoN2O3 and a molecular weight of 445.38 g/mol. Its IUPAC name is [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt.

Molecular Properties

Compound Name[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
PubChem CID145288134
Molecular FormulaC24H22CoN2O3
Molecular Weight445.38 g/mol
Exact Mass445.10
IUPAC Name[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
SMILESCN(C)c1ccc2c(-c3[c-]ccc(C(=O)O)c3)c3ccc(=[N+](C)C)cc-3oc2c1.[Co]
InChIInChI=1S/C24H22N2O3.Co/c1-25(2)17-8-10-19-21(13-17)29-22-14-18(26(3)4)9-11-20(22)23(19)15-6-5-7-16(12-15)24(27)28;/h5,7-14H,1-4H3,(H,27,28);
InChIKeyCEICUCBQXCNIFB-UHFFFAOYSA-N
XLogP3.80
TPSA56.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375
CID 175727431
CID 175727431
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 10388578
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-[4-(tert-butylcarbamoyl)-2-sulfophenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 59695517
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
CID 59839451
CID 59839451
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883

Frequently Asked Questions

What is the IUPAC name of [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt?
The IUPAC name of [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt (CID 145288134) is [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt.
What is the SMILES notation for [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt?
The canonical SMILES for [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt is CN(C)c1ccc2c(-c3[c-]ccc(C(=O)O)c3)c3ccc(=[N+](C)C)cc-3oc2c1.[Co].
What is the InChIKey of [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt?
The InChIKey is CEICUCBQXCNIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3.Co/c1-25(2)17-8-10-19-21(13-17)29-22-14-18(26(3)4)9-11-20(22)23(19)15-6-5-7-16(12-15)24(27)28;/h5,7-14H,1-4H3,(H,27,28);.
What are the key properties of [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt?
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt has a molecular weight of 445.38 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt is sourced from PubChem (CID 145288134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).