2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane

C95H83N23O26S6 — CID 157404810

About 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane

2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane (PubChem CID 157404810) has the molecular formula C95H83N23O26S6 and a molecular weight of 2155.25 g/mol. Its IUPAC name is 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane.

Molecular Properties

• Compound Name: 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane
• PubChem CID: 157404810
• Molecular Formula: C95H83N23O26S6
• Molecular Weight: 2155.25 g/mol
• Exact Mass: 2153.42
• IUPAC Name: 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane
• SMILES: C.C.CCN1C(=O)c2ccc(Nc3nc(Nc4cccc(S(=O)(=O)O)c4)nc(Nc4cccc(S(=O)(=O)O)c4)n3)cc2C1=O.CCN1C(=O)c2ccc(Nc3nc(Nc4cccc(S(=O)(=O)O)c4)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2C1=O.CCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2C1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21
• InChI: InChI=1S/3C25H21N7O8S2.C18H12N2O2.2CH4/c1-2-32-21(33)19-10-9-16(13-20(19)22(32)34)28-25-30-23(26-14-5-3-7-17(11-14)41(35,36)37)29-24(31-25)27-15-6-4-8-18(12-15)42(38,39)40;1-2-32-21(33)15-12-11-14(13-16(15)22(32)34)26-23-29-24(27-17-7-3-5-9-19(17)41(35,36)37)31-25(30-23)28-18-8-4-6-10-20(18)42(38,39)40;1-2-32-21(33)17-11-10-15(13-18(17)22(32)34)27-24-29-23(26-14-6-5-7-16(12-14)41(35,36)37)30-25(31-24)28-19-8-3-4-9-20(19)42(38,39)40;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;;/h3*3-13H,2H2,1H3,(H,35,36,37)(H,38,39,40)(H3,26,27,28,29,30,31);1-10,19,22H;2*1H4
• InChIKey: HPVXBDKBVPNGLB-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 728.09 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2155.25
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane?

The IUPAC name of 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane (CID 157404810) is 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane.

What is the SMILES notation for 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane?

The canonical SMILES for 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane is C.C.CCN1C(=O)c2ccc(Nc3nc(Nc4cccc(S(=O)(=O)O)c4)nc(Nc4cccc(S(=O)(=O)O)c4)n3)cc2C1=O.CCN1C(=O)c2ccc(Nc3nc(Nc4cccc(S(=O)(=O)O)c4)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2C1=O.CCN1C(=O)c2ccc(Nc3nc(Nc4ccccc4S(=O)(=O)O)nc(Nc4ccccc4S(=O)(=O)O)n3)cc2C1=O.O=C1N=C(c2ccccc2)c2c(O)[nH]c(-c3ccccc3)c21.

What is the InChIKey of 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane?

The InChIKey is HPVXBDKBVPNGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H21N7O8S2.C18H12N2O2.2CH4/c1-2-32-21(33)19-10-9-16(13-20(19)22(32)34)28-25-30-23(26-14-5-3-7-17(11-14)41(35,36)37)29-24(31-25)27-15-6-4-8-18(12-15)42(38,39)40;1-2-32-21(33)15-12-11-14(13-16(15)22(32)34)26-23-29-24(27-17-7-3-5-9-19(17)41(35,36)37)31-25(30-23)28-18-8-4-6-10-20(18)42(38,39)40;1-2-32-21(33)17-11-10-15(13-18(17)22(32)34)27-24-29-23(26-14-6-5-7-16(12-14)41(35,36)37)30-25(31-24)28-19-8-3-4-9-20(19)42(38,39)40;21-17-13-14(16(20-17)12-9-5-2-6-10-12)18(22)19-15(13)11-7-3-1-4-8-11;;/h3*3-13H,2H2,1H3,(H,35,36,37)(H,38,39,40)(H3,26,27,28,29,30,31);1-10,19,22H;2*1H4.

What are the key properties of 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane?

2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane has a molecular weight of 2155.25 g/mol, XLogP of 14.29, 29 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;2-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-[[4-[(2-ethyl-1,3-dioxoisoindol-5-yl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;3-hydroxy-1,4-diphenyl-2H-pyrrolo[3,4-c]pyrrol-6-one;methane is sourced from PubChem (CID 157404810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).