3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate

C122H107N15O23 — CID 158643359

IUPAC3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate
SMILESCN(C)c1ccc2c(-c3cc(OC=O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21C(=[N+]=[N-])C(=O)c2ccc(C(=O)C=[N+]=[N-])cc21.CN(C)c1cccc(O)c1.COC(=O)Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C28H26N4O4.C27H22N6O3.2C25H22N2O5.C9H4O5.C8H11NO/c1-31(2)17-7-10-20-23(14-17)36-24-15-18(32(3)4)8-11-21(24)28(20)22-12-16(13-25(33)35-5)6-9-19(22)26(34)27(28)30-29;1-32(2)16-6-9-19-23(12-16)36-24-13-17(33(3)4)7-10-20(24)27(19)21-11-15(22(34)14-30-28)5-8-18(21)25(35)26(27)31-29;1-26(2)15-5-8-19-22(11-15)32-23-12-16(27(3)4)6-9-20(23)24(19)21-13-17(31-14-28)7-10-18(21)25(29)30;1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-9(2)7-4-3-5-8(10)6-7/h6-12,14-15H,13H2,1-5H3;5-14H,1-4H3;5-14H,1-4H3;5-13H,1-4H3,(H-,28,29,30,31);1-3H,(H,10,11);3-6,10H,1-2H3
InChIKeyIAQUZXOTHYBYBF-UHFFFAOYSA-N
MW2151.28 g/mol
LogP14.17
Rot. Bonds19

About 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate

3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate (PubChem CID 158643359) has the molecular formula C122H107N15O23 and a molecular weight of 2151.28 g/mol. Its IUPAC name is 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate.

Molecular Properties

Compound Name3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate
PubChem CID158643359
Molecular FormulaC122H107N15O23
Molecular Weight2151.28 g/mol
Exact Mass2149.77
IUPAC Name3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate
SMILESCN(C)c1ccc2c(-c3cc(OC=O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21C(=[N+]=[N-])C(=O)c2ccc(C(=O)C=[N+]=[N-])cc21.CN(C)c1cccc(O)c1.COC(=O)Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C28H26N4O4.C27H22N6O3.2C25H22N2O5.C9H4O5.C8H11NO/c1-31(2)17-7-10-20-23(14-17)36-24-15-18(32(3)4)8-11-21(24)28(20)22-12-16(13-25(33)35-5)6-9-19(22)26(34)27(28)30-29;1-32(2)16-6-9-19-23(12-16)36-24-13-17(33(3)4)7-10-20(24)27(19)21-11-15(22(34)14-30-28)5-8-18(21)25(35)26(27)31-29;1-26(2)15-5-8-19-22(11-15)32-23-12-16(27(3)4)6-9-20(23)24(19)21-13-17(31-14-28)7-10-18(21)25(29)30;1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-9(2)7-4-3-5-8(10)6-7/h6-12,14-15H,13H2,1-5H3;5-14H,1-4H3;5-14H,1-4H3;5-13H,1-4H3,(H-,28,29,30,31);1-3H,(H,10,11);3-6,10H,1-2H3
InChIKeyIAQUZXOTHYBYBF-UHFFFAOYSA-N
XLogP14.17
TPSA504.91 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002151.28
LogP ≤ 514.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 75628519
CID 175727431
CID 175727431
[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11456376
[9-[4-[[1-amino-3-oxo-5-(4-phosphonooxyphenyl)pentan-2-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 71160947
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[3-[4-[hydroxy(oxido)phosphoryl]oxyphenyl]propanoylamino]ethylcarbamoyl]benzoate
CID 59010904
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
2-benzofuran-1,3-dione;2-carboxyethyl-[6-[2-carboxyethyl(ethyl)amino]-9-(2-carboxyphenyl)xanthen-3-ylidene]-ethylazanium;2-[4-[2-carboxyethyl(ethyl)amino]-2-hydroxybenzoyl]benzoic acid;[6-[2-carboxyethyl(ethyl)amino]-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium;3-(dimethylamino)phenol;2-(N-ethyl-3-hydroxyanilino)ethyl formate;3-(N-ethyl-3-hydroxyanilino)propanoic acid;sulfuric acid
CID 160505258
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate
CID 11685948
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
The IUPAC name of 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate (CID 158643359) is 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate.
What is the SMILES notation for 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
The canonical SMILES for 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate is CN(C)c1ccc2c(-c3cc(OC=O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(-c3ccc(C(=O)[O-])cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21C(=[N+]=[N-])C(=O)c2ccc(C(=O)C=[N+]=[N-])cc21.CN(C)c1cccc(O)c1.COC(=O)Cc1ccc2c(c1)C1(C(=[N+]=[N-])C2=O)c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
The InChIKey is IAQUZXOTHYBYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4.C27H22N6O3.2C25H22N2O5.C9H4O5.C8H11NO/c1-31(2)17-7-10-20-23(14-17)36-24-15-18(32(3)4)8-11-21(24)28(20)22-12-16(13-25(33)35-5)6-9-19(22)26(34)27(28)30-29;1-32(2)16-6-9-19-23(12-16)36-24-13-17(33(3)4)7-10-20(24)27(19)21-11-15(22(34)14-30-28)5-8-18(21)25(35)26(27)31-29;1-26(2)15-5-8-19-22(11-15)32-23-12-16(27(3)4)6-9-20(23)24(19)21-13-17(31-14-28)7-10-18(21)25(29)30;1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;1-9(2)7-4-3-5-8(10)6-7/h6-12,14-15H,13H2,1-5H3;5-14H,1-4H3;5-14H,1-4H3;5-13H,1-4H3,(H-,28,29,30,31);1-3H,(H,10,11);3-6,10H,1-2H3.
What are the key properties of 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate?
3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate has a molecular weight of 2151.28 g/mol, XLogP of 14.17, 19 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate;2-diazo-5-(2-diazoacetyl)-3',6'-bis(dimethylamino)spiro[indene-3,9'-xanthene]-1-one;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-formyloxybenzoate;3-(dimethylamino)phenol;1,3-dioxo-2-benzofuran-5-carboxylic acid;methyl 2-[2-diazo-3',6'-bis(dimethylamino)-1-oxospiro[indene-3,9'-xanthene]-5-yl]acetate is sourced from PubChem (CID 158643359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).