2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium

C141H167N10O21S3+ — CID 159841342

IUPAC2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)c1cccc(C2=C3C=CC(Nc4ccccc4)C=C3Oc3cc(Nc4ccccc4)ccc32)c1.CCN(CC)c1ccc2c(-c3cccc(C(=O)[O-])c3)c3cc/c(=[N+](\CC)CCOC(=O)C(C)(C)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CC)CCOC(=O)C(C)(C)CC)cc-3oc2c1.CCN(CC)c1ccc2c(c1)OC1=CC([NH+](CC)CC)C=CC1=C2c1cccc(S(=O)(=O)NCCOC(=O)C(C)(C)CC)c1
InChIInChI=1S/C39H39N3O5S.C35H47N3O5S.C34H40N2O5.C33H40N2O6S/c1-4-39(2,3)38(43)46-23-22-40-48(44,45)32-17-11-12-27(24-32)37-33-20-18-30(41-28-13-7-5-8-14-28)25-35(33)47-36-26-31(19-21-34(36)37)42-29-15-9-6-10-16-29;1-8-35(6,7)34(39)42-21-20-36-44(40,41)28-15-13-14-25(22-28)33-29-18-16-26(37(9-2)10-3)23-31(29)43-32-24-27(17-19-30(32)33)38(11-4)12-5;1-7-34(5,6)33(39)40-19-18-36(10-4)26-15-17-28-30(22-26)41-29-21-25(35(8-2)9-3)14-16-27(29)31(28)23-12-11-13-24(20-23)32(37)38;1-7-33(5,6)32(36)40-20-19-35(10-4)24-16-18-26-29(22-24)41-28-21-23(34(8-2)9-3)15-17-25(28)31(26)27-13-11-12-14-30(27)42(37,38)39/h5-21,24-26,30,40-42H,4,22-23H2,1-3H3;13-19,22-24,26,36H,8-12,20-21H2,1-7H3;11-17,20-22H,7-10,18-19H2,1-6H3;11-18,21-22H,7-10,19-20H2,1-6H3/p+1
InChIKeyNOSDYDOWUXXJML-UHFFFAOYSA-O
MW2434.14 g/mol
LogP23.46
Rot. Bonds48

About 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium

2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium (PubChem CID 159841342) has the molecular formula C141H167N10O21S3+ and a molecular weight of 2434.14 g/mol. Its IUPAC name is 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium.

Molecular Properties

Compound Name2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium
PubChem CID159841342
Molecular FormulaC141H167N10O21S3+
Molecular Weight2434.14 g/mol
Exact Mass2432.15
IUPAC Name2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium
SMILESCCC(C)(C)C(=O)OCCNS(=O)(=O)c1cccc(C2=C3C=CC(Nc4ccccc4)C=C3Oc3cc(Nc4ccccc4)ccc32)c1.CCN(CC)c1ccc2c(-c3cccc(C(=O)[O-])c3)c3cc/c(=[N+](\CC)CCOC(=O)C(C)(C)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CC)CCOC(=O)C(C)(C)CC)cc-3oc2c1.CCN(CC)c1ccc2c(c1)OC1=CC([NH+](CC)CC)C=CC1=C2c1cccc(S(=O)(=O)NCCOC(=O)C(C)(C)CC)c1
InChIInChI=1S/C39H39N3O5S.C35H47N3O5S.C34H40N2O5.C33H40N2O6S/c1-4-39(2,3)38(43)46-23-22-40-48(44,45)32-17-11-12-27(24-32)37-33-20-18-30(41-28-13-7-5-8-14-28)25-35(33)47-36-26-31(19-21-34(36)37)42-29-15-9-6-10-16-29;1-8-35(6,7)34(39)42-21-20-36-44(40,41)28-15-13-14-25(22-28)33-29-18-16-26(37(9-2)10-3)23-31(29)43-32-24-27(17-19-30(32)33)38(11-4)12-5;1-7-34(5,6)33(39)40-19-18-36(10-4)26-15-17-28-30(22-26)41-29-21-25(35(8-2)9-3)14-16-27(29)31(28)23-12-11-13-24(20-23)32(37)38;1-7-33(5,6)32(36)40-20-19-35(10-4)24-16-18-26-29(22-24)41-28-21-23(34(8-2)9-3)15-17-25(28)31(26)27-13-11-12-14-30(27)42(37,38)39/h5-21,24-26,30,40-42H,4,22-23H2,1-3H3;13-19,22-24,26,36H,8-12,20-21H2,1-7H3;11-17,20-22H,7-10,18-19H2,1-6H3;11-18,21-22H,7-10,19-20H2,1-6H3/p+1
InChIKeyNOSDYDOWUXXJML-UHFFFAOYSA-O
XLogP23.46
TPSA383.85 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002434.14
LogP ≤ 523.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium 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

2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[2-(2-methylprop-2-enoyloxy)ethylsulfamoyl]benzenesulfonate
CID 177403555
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)sulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 58992328
[9-[4-(3-aminooxypropoxysulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 132915782
2-[3-[ethyl(3-phenylsulfanylpropyl)amino]-6-[ethyl(3-phenylsulfanylpropyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 154627238
[9-[4-(2-carboxyethylsulfamoyl)-2-sulfophenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 58445145
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
5-[3-[4-(3-aminopropylamino)butylamino]propylsulfamoyl]-2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzenesulfonate
CID 45272112
[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-[[6-(2-ethenylsulfonylethylamino)-6-oxohexyl]sulfamoyl]benzenesulfonate
CID 54591344
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-5-(3-imidazol-1-ylpropylsulfamoyl)benzenesulfonate
CID 58729516
2-(cyclohexylcarbamoyloxy)ethyl-[6-(diethylamino)-9-[2-(trifluoromethylsulfonylsulfamoyl)phenyl]xanthen-3-ylidene]-ethylazanium
CID 130377511

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium?
The IUPAC name of 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium (CID 159841342) is 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium.
What is the SMILES notation for 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium?
The canonical SMILES for 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium is CCC(C)(C)C(=O)OCCNS(=O)(=O)c1cccc(C2=C3C=CC(Nc4ccccc4)C=C3Oc3cc(Nc4ccccc4)ccc32)c1.CCN(CC)c1ccc2c(-c3cccc(C(=O)[O-])c3)c3cc/c(=[N+](\CC)CCOC(=O)C(C)(C)CC)cc-3oc2c1.CCN(CC)c1ccc2c(-c3ccccc3S(=O)(=O)[O-])c3cc/c(=[N+](\CC)CCOC(=O)C(C)(C)CC)cc-3oc2c1.CCN(CC)c1ccc2c(c1)OC1=CC([NH+](CC)CC)C=CC1=C2c1cccc(S(=O)(=O)NCCOC(=O)C(C)(C)CC)c1.
What is the InChIKey of 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium?
The InChIKey is NOSDYDOWUXXJML-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H39N3O5S.C35H47N3O5S.C34H40N2O5.C33H40N2O6S/c1-4-39(2,3)38(43)46-23-22-40-48(44,45)32-17-11-12-27(24-32)37-33-20-18-30(41-28-13-7-5-8-14-28)25-35(33)47-36-26-31(19-21-34(36)37)42-29-15-9-6-10-16-29;1-8-35(6,7)34(39)42-21-20-36-44(40,41)28-15-13-14-25(22-28)33-29-18-16-26(37(9-2)10-3)23-31(29)43-32-24-27(17-19-30(32)33)38(11-4)12-5;1-7-34(5,6)33(39)40-19-18-36(10-4)26-15-17-28-30(22-26)41-29-21-25(35(8-2)9-3)14-16-27(29)31(28)23-12-11-13-24(20-23)32(37)38;1-7-33(5,6)32(36)40-20-19-35(10-4)24-16-18-26-29(22-24)41-28-21-23(34(8-2)9-3)15-17-25(28)31(26)27-13-11-12-14-30(27)42(37,38)39/h5-21,24-26,30,40-42H,4,22-23H2,1-3H3;13-19,22-24,26,36H,8-12,20-21H2,1-7H3;11-17,20-22H,7-10,18-19H2,1-6H3;11-18,21-22H,7-10,19-20H2,1-6H3/p+1.
What are the key properties of 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium?
2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium has a molecular weight of 2434.14 g/mol, XLogP of 23.46, 48 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,6-dianilino-3H-xanthen-9-yl)phenyl]sulfonylamino]ethyl 2,2-dimethylbutanoate;2-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzenesulfonate;3-[3-(diethylamino)-6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylazaniumylidene]xanthen-9-yl]benzoate;[6-(diethylamino)-9-[3-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]-3H-xanthen-3-yl]-diethylazanium is sourced from PubChem (CID 159841342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).