5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid

C29H17Cl2N5O12S3 — CID 131855159

About 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid

5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid (PubChem CID 131855159) has the molecular formula C29H17Cl2N5O12S3 and a molecular weight of 794.59 g/mol. Its IUPAC name is 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid.

Molecular Properties

• Compound Name: 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid
• PubChem CID: 131855159
• Molecular Formula: C29H17Cl2N5O12S3
• Molecular Weight: 794.59 g/mol
• Exact Mass: 792.94
• IUPAC Name: 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc(Nc2cccc(NC(=O)c3ccc4nc(Cl)c(Cl)nc4c3)c2)c2c1C(=O)c1c(S(=O)(=O)O)ccc(S(=O)(=O)O)c1C2=O
• InChI: InChI=1S/C29H17Cl2N5O12S3/c30-27-28(31)36-15-8-11(4-5-14(15)35-27)29(39)34-13-3-1-2-12(9-13)33-16-10-19(51(46,47)48)24(32)23-20(16)25(37)21-17(49(40,41)42)6-7-18(50(43,44)45)22(21)26(23)38/h1-10,33H,32H2,(H,34,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
• InChIKey: IJRSMQUNDOUGLT-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 290.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid?

The IUPAC name of 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid (CID 131855159) is 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid.

What is the SMILES notation for 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid?

The canonical SMILES for 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2cccc(NC(=O)c3ccc4nc(Cl)c(Cl)nc4c3)c2)c2c1C(=O)c1c(S(=O)(=O)O)ccc(S(=O)(=O)O)c1C2=O.

What is the InChIKey of 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid?

The InChIKey is IJRSMQUNDOUGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17Cl2N5O12S3/c30-27-28(31)36-15-8-11(4-5-14(15)35-27)29(39)34-13-3-1-2-12(9-13)33-16-10-19(51(46,47)48)24(32)23-20(16)25(37)21-17(49(40,41)42)6-7-18(50(43,44)45)22(21)26(23)38/h1-10,33H,32H2,(H,34,39)(H,40,41,42)(H,43,44,45)(H,46,47,48).

What are the key properties of 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid?

5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid has a molecular weight of 794.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-8-[3-[(2,3-dichloroquinoxaline-6-carbonyl)amino]anilino]-9,10-dioxoanthracene-1,4,6-trisulfonic acid is sourced from PubChem (CID 131855159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).