4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid

C27H24Cl2N14O12S3 — CID 6913574

About 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid

4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid (PubChem CID 6913574) has the molecular formula C27H24Cl2N14O12S3 and a molecular weight of 903.68 g/mol. Its IUPAC name is 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid
• PubChem CID: 6913574
• Molecular Formula: C27H24Cl2N14O12S3
• Molecular Weight: 903.68 g/mol
• Exact Mass: 902.02
• IUPAC Name: 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid
• SMILES: CCN1C(=O)C(C(N)=O)=C(C)/C(=N\Nc2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)c(Nc5nc(N)nc(Cl)n5)c4)n3)c(S(=O)(=O)O)cc2S(=O)(=O)O)C1=O
• InChI: InChI=1S/C27H24Cl2N14O12S3/c1-3-43-20(45)17(19(30)44)9(2)18(21(43)46)42-41-13-7-12(15(57(50,51)52)8-16(13)58(53,54)55)34-27-38-23(29)37-25(40-27)32-10-4-5-14(56(47,48)49)11(6-10)33-26-36-22(28)35-24(31)39-26/h4-8,41H,3H2,1-2H3,(H2,30,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,31,33,35,36,39)(H2,32,34,37,38,40)/b42-18+
• InChIKey: XGYQKNBIZWNEOQ-HQILZYGMSA-N
• XLogP: 0.87
• TPSA: 407.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.68
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid?

The IUPAC name of 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid (CID 6913574) is 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid.

What is the SMILES notation for 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid?

The canonical SMILES for 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid is CCN1C(=O)C(C(N)=O)=C(C)/C(=N\Nc2cc(Nc3nc(Cl)nc(Nc4ccc(S(=O)(=O)O)c(Nc5nc(N)nc(Cl)n5)c4)n3)c(S(=O)(=O)O)cc2S(=O)(=O)O)C1=O.

What is the InChIKey of 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid?

The InChIKey is XGYQKNBIZWNEOQ-HQILZYGMSA-N. The full InChI is InChI=1S/C27H24Cl2N14O12S3/c1-3-43-20(45)17(19(30)44)9(2)18(21(43)46)42-41-13-7-12(15(57(50,51)52)8-16(13)58(53,54)55)34-27-38-23(29)37-25(40-27)32-10-4-5-14(56(47,48)49)11(6-10)33-26-36-22(28)35-24(31)39-26/h4-8,41H,3H2,1-2H3,(H2,30,44)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,31,33,35,36,39)(H2,32,34,37,38,40)/b42-18+.

What are the key properties of 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid?

4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid has a molecular weight of 903.68 g/mol, XLogP of 0.87, 13 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]-6-[(2E)-2-(5-carbamoyl-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)hydrazinyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 6913574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).