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

C115H126N8O32S+2 — CID 160505258

IUPAC2-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
SMILESCCN(CCC(=O)O)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.CCN(CCC(=O)O)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CC)CCC(=O)O)cc-3oc2c1.CCN(CCC(=O)O)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](C)C)cc-3oc2c1.CCN(CCC(=O)O)c1cccc(O)c1.CCN(CCOC=O)c1cccc(O)c1.CN(C)c1cccc(O)c1.O=C1OC(=O)c2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C30H30N2O7.C28H28N2O5.C19H19NO6.2C11H15NO3.C8H11NO.C8H4O3.H2O4S/c1-3-31(15-13-27(33)34)19-9-11-23-25(17-19)39-26-18-20(32(4-2)16-14-28(35)36)10-12-24(26)29(23)21-7-5-6-8-22(21)30(37)38;1-5-30(15-14-26(31)32)19-11-13-23-25(17-19)35-24-16-18(29(2)3)10-12-22(24)27(23)20-8-6-7-9-21(20)28(33)34-4;1-2-20(10-9-17(22)23)12-7-8-15(16(21)11-12)18(24)13-5-3-4-6-14(13)19(25)26;1-2-12(6-7-15-9-13)10-4-3-5-11(14)8-10;1-2-12(7-6-11(14)15)9-4-3-5-10(13)8-9;1-9(2)7-4-3-5-8(10)6-7;9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(2,3)4/h5-12,17-18H,3-4,13-16H2,1-2H3,(H2-,33,34,35,36,37,38);6-13,16-17H,5,14-15H2,1-4H3;3-8,11,21H,2,9-10H2,1H3,(H,22,23)(H,25,26);3-5,8-9,14H,2,6-7H2,1H3;3-5,8,13H,2,6-7H2,1H3,(H,14,15);3-6,10H,1-2H3;1-4H;(H2,1,2,3,4)/p+2
InChIKeyIMCXOJGTCXEAGY-UHFFFAOYSA-P
MW2164.36 g/mol
LogP16.30
Rot. Bonds38

About 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

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 (PubChem CID 160505258) has the molecular formula C115H126N8O32S+2 and a molecular weight of 2164.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID160505258
Molecular FormulaC115H126N8O32S+2
Molecular Weight2164.36 g/mol
Exact Mass2162.82
IUPAC Name2-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
SMILESCCN(CCC(=O)O)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.CCN(CCC(=O)O)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CC)CCC(=O)O)cc-3oc2c1.CCN(CCC(=O)O)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](C)C)cc-3oc2c1.CCN(CCC(=O)O)c1cccc(O)c1.CCN(CCOC=O)c1cccc(O)c1.CN(C)c1cccc(O)c1.O=C1OC(=O)c2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C30H30N2O7.C28H28N2O5.C19H19NO6.2C11H15NO3.C8H11NO.C8H4O3.H2O4S/c1-3-31(15-13-27(33)34)19-9-11-23-25(17-19)39-26-18-20(32(4-2)16-14-28(35)36)10-12-24(26)29(23)21-7-5-6-8-22(21)30(37)38;1-5-30(15-14-26(31)32)19-11-13-23-25(17-19)35-24-16-18(29(2)3)10-12-22(24)27(23)20-8-6-7-9-21(20)28(33)34-4;1-2-20(10-9-17(22)23)12-7-8-15(16(21)11-12)18(24)13-5-3-4-6-14(13)19(25)26;1-2-12(6-7-15-9-13)10-4-3-5-11(14)8-10;1-2-12(7-6-11(14)15)9-4-3-5-10(13)8-9;1-9(2)7-4-3-5-8(10)6-7;9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(2,3)4/h5-12,17-18H,3-4,13-16H2,1-2H3,(H2-,33,34,35,36,37,38);6-13,16-17H,5,14-15H2,1-4H3;3-8,11,21H,2,9-10H2,1H3,(H,22,23)(H,25,26);3-5,8-9,14H,2,6-7H2,1H3;3-5,8,13H,2,6-7H2,1H3,(H,14,15);3-6,10H,1-2H3;1-4H;(H2,1,2,3,4)/p+2
InChIKeyIMCXOJGTCXEAGY-UHFFFAOYSA-P
XLogP16.30
TPSA581.40 Ų
H-Bond Donors13
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002164.36
LogP ≤ 516.30
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[9-(2-butoxycarbonylphenyl)-6-[ethyl(2-methoxyethyl)amino]xanthen-3-ylidene]-ethyl-(2-methoxyethyl)azanium
CID 118638227
[9-(2-carboxyphenyl)-6-[ethyl(methyl)amino]xanthen-3-ylidene]-dimethylazanium
CID 168793597
tetrakis([9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium);dioxido(dioxo)molybdenum;dioxido(oxo)silane
CID 90474213
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
2-[4-[2-carboxyethyl(ethyl)amino]-2-hydroxybenzoyl]benzoic acid
CID 23390564
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CCC(=O)O)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1.CCN(CCC(=O)O)c1ccc2c(-c3ccccc3C(=O)O)c3cc/c(=[N+](\CC)CCC(=O)O)cc-3oc2c1.CCN(CCC(=O)O)c1ccc2c(-c3ccccc3C(=O)OC)c3ccc(=[N+](C)C)cc-3oc2c1.CCN(CCC(=O)O)c1cccc(O)c1.CCN(CCOC=O)c1cccc(O)c1.CN(C)c1cccc(O)c1.O=C1OC(=O)c2ccccc21.O=S(=O)(O)O.
What is the InChIKey of 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?
The InChIKey is IMCXOJGTCXEAGY-UHFFFAOYSA-P. The full InChI is InChI=1S/C30H30N2O7.C28H28N2O5.C19H19NO6.2C11H15NO3.C8H11NO.C8H4O3.H2O4S/c1-3-31(15-13-27(33)34)19-9-11-23-25(17-19)39-26-18-20(32(4-2)16-14-28(35)36)10-12-24(26)29(23)21-7-5-6-8-22(21)30(37)38;1-5-30(15-14-26(31)32)19-11-13-23-25(17-19)35-24-16-18(29(2)3)10-12-22(24)27(23)20-8-6-7-9-21(20)28(33)34-4;1-2-20(10-9-17(22)23)12-7-8-15(16(21)11-12)18(24)13-5-3-4-6-14(13)19(25)26;1-2-12(6-7-15-9-13)10-4-3-5-11(14)8-10;1-2-12(7-6-11(14)15)9-4-3-5-10(13)8-9;1-9(2)7-4-3-5-8(10)6-7;9-7-5-3-1-2-4-6(5)8(10)11-7;1-5(2,3)4/h5-12,17-18H,3-4,13-16H2,1-2H3,(H2-,33,34,35,36,37,38);6-13,16-17H,5,14-15H2,1-4H3;3-8,11,21H,2,9-10H2,1H3,(H,22,23)(H,25,26);3-5,8-9,14H,2,6-7H2,1H3;3-5,8,13H,2,6-7H2,1H3,(H,14,15);3-6,10H,1-2H3;1-4H;(H2,1,2,3,4)/p+2.
What are the key properties of 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?
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 has a molecular weight of 2164.36 g/mol, XLogP of 16.30, 38 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160505258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).