[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C25H24N3O4+ — CID 100948894

IUPAC[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(N)=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C25H23N3O4/c1-27(2)15-6-9-18-21(12-15)32-22-13-16(28(3)4)7-10-19(22)23(18)20-11-14(24(26)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H2-,26,29,30,31)/p+1
InChIKeyLSVWFDJZMIGQLQ-UHFFFAOYSA-O
MW430.48 g/mol
LogP3.10
Rot. Bonds4

About [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 100948894) has the molecular formula C25H24N3O4+ and a molecular weight of 430.48 g/mol. Its IUPAC name is [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
PubChem CID100948894
Molecular FormulaC25H24N3O4+
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(-c3cc(C(N)=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C25H23N3O4/c1-27(2)15-6-9-18-21(12-15)32-22-13-16(28(3)4)7-10-19(22)23(18)20-11-14(24(26)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H2-,26,29,30,31)/p+1
InChIKeyLSVWFDJZMIGQLQ-UHFFFAOYSA-O
XLogP3.10
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11456376
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[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
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[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

Frequently Asked Questions

What is the IUPAC name of [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 100948894) is [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(N)=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is LSVWFDJZMIGQLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N3O4/c1-27(2)15-6-9-18-21(12-15)32-22-13-16(28(3)4)7-10-19(22)23(18)20-11-14(24(26)29)5-8-17(20)25(30)31/h5-13H,1-4H3,(H2-,26,29,30,31)/p+1.
What are the key properties of [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 430.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 100948894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).