[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium

C25H25N2O3+ — CID 5009757

IUPAC[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C25H25N2O3/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5/h6-15H,1-5H3/q+1
InChIKeyWAWRKBQQBUDAMY-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.09
Rot. Bonds3

About [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium

[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 5009757) has the molecular formula C25H25N2O3+ and a molecular weight of 401.49 g/mol. Its IUPAC name is [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID5009757
Molecular FormulaC25H25N2O3+
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12
InChIInChI=1S/C25H25N2O3/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5/h6-15H,1-5H3/q+1
InChIKeyWAWRKBQQBUDAMY-UHFFFAOYSA-N
XLogP4.09
TPSA45.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
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

CID 175727431
CID 175727431
[6-(dimethylamino)-9-[2-[2-[2-hydroxy-3-methoxy-6-(methylcarbamoyl)phenyl]-6-methoxy-3-(methylcarbamoyl)phenoxy]carbonylphenyl]xanthen-3-ylidene]-dimethylazanium chloride
CID 52938936
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)selenoxanthen-3-ylidene]-dimethylazanium
CID 11620293
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
CID 59839451
CID 59839451
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanoic acid;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 169450249
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)thioxanthen-3-ylidene]-dimethylazanium hexafluorophosphate
CID 11621054
5-chlorosulfonyl-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177399590
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894

Frequently Asked Questions

What is the IUPAC name of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium (CID 5009757) is [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium is COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12.
What is the InChIKey of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is WAWRKBQQBUDAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N2O3/c1-26(2)16-10-12-20-22(14-16)30-23-15-17(27(3)4)11-13-21(23)24(20)18-8-6-7-9-19(18)25(28)29-5/h6-15H,1-5H3/q+1.
What are the key properties of [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium?
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 401.49 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 5009757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).