[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C25H24N5O3+ — CID 10388578

IUPAC[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc4c(nnn4C)c3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C25H23N5O3/c1-28(2)14-6-8-16-20(12-14)33-21-13-15(29(3)4)7-9-17(21)22(16)18-10-11-19-24(23(18)25(31)32)26-27-30(19)5/h6-13H,1-5H3/p+1
InChIKeyWDAUYWRKNVLBJW-UHFFFAOYSA-O
MW442.50 g/mol
LogP3.28
Rot. Bonds3

About [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 10388578) has the molecular formula C25H24N5O3+ and a molecular weight of 442.50 g/mol. Its IUPAC name is [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID10388578
Molecular FormulaC25H24N5O3+
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3ccc4c(nnn4C)c3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C25H23N5O3/c1-28(2)14-6-8-16-20(12-14)33-21-13-15(29(3)4)7-9-17(21)22(16)18-10-11-19-24(23(18)25(31)32)26-27-30(19)5/h6-13H,1-5H3/p+1
InChIKeyWDAUYWRKNVLBJW-UHFFFAOYSA-O
XLogP3.28
TPSA87.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
CID 145288134
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
CID 59839451
CID 59839451
[6-(dimethylamino)-9-(2,5-dimethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 59821373
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[6-(dimethylamino)-9-methylxanthen-3-ylidene]-dimethylazanium
CID 123156518
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669

Frequently Asked Questions

What is the IUPAC name of [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 10388578) is [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3ccc4c(nnn4C)c3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is WDAUYWRKNVLBJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N5O3/c1-28(2)14-6-8-16-20(12-14)33-21-13-15(29(3)4)7-9-17(21)22(16)18-10-11-19-24(23(18)25(31)32)26-27-30(19)5/h6-13H,1-5H3/p+1.
What are the key properties of [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 442.50 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-carboxy-1-methylbenzotriazol-5-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 10388578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).