5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid

C29H18Cl2N8O11S3 — CID 6337298

About 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid

5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid (PubChem CID 6337298) has the molecular formula C29H18Cl2N8O11S3 and a molecular weight of 821.61 g/mol. Its IUPAC name is 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid
• PubChem CID: 6337298
• Molecular Formula: C29H18Cl2N8O11S3
• Molecular Weight: 821.61 g/mol
• Exact Mass: 819.96
• IUPAC Name: 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(/N=N/c3ccc(Nc4nc(Cl)nc(Cl)n4)cc3S(=O)(=O)O)cc2)c2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O
• InChI: InChI=1S/C29H18Cl2N8O11S3/c30-27-35-28(31)37-29(36-27)34-14-8-9-16(19(10-14)52(45,46)47)39-38-13-6-4-12(5-7-13)33-17-11-20(53(48,49)50)24(32)23-22(17)26(41)21-15(25(23)40)2-1-3-18(21)51(42,43)44/h1-11,33H,32H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,34,35,36,37)/b39-38+
• InChIKey: OMZQIIHBHRKEEK-YMZYAJTMSA-N
• XLogP: 5.18
• TPSA: 310.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	821.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid?

The IUPAC name of 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid (CID 6337298) is 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid.

What is the SMILES notation for 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid?

The canonical SMILES for 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(/N=N/c3ccc(Nc4nc(Cl)nc(Cl)n4)cc3S(=O)(=O)O)cc2)c2c1C(=O)c1cccc(S(=O)(=O)O)c1C2=O.

What is the InChIKey of 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid?

The InChIKey is OMZQIIHBHRKEEK-YMZYAJTMSA-N. The full InChI is InChI=1S/C29H18Cl2N8O11S3/c30-27-35-28(31)37-29(36-27)34-14-8-9-16(19(10-14)52(45,46)47)39-38-13-6-4-12(5-7-13)33-17-11-20(53(48,49)50)24(32)23-22(17)26(41)21-15(25(23)40)2-1-3-18(21)51(42,43)44/h1-11,33H,32H2,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,34,35,36,37)/b39-38+.

What are the key properties of 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid?

5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid has a molecular weight of 821.61 g/mol, XLogP of 5.18, 9 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]anilino]-9,10-dioxoanthracene-1,6-disulfonic acid is sourced from PubChem (CID 6337298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).