N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid

C31H21Cl2N5O9S2 — CID 136732332

About N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid

N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid (PubChem CID 136732332) has the molecular formula C31H21Cl2N5O9S2 and a molecular weight of 742.58 g/mol. Its IUPAC name is N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid.

Molecular Properties

• Compound Name: N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid
• PubChem CID: 136732332
• Molecular Formula: C31H21Cl2N5O9S2
• Molecular Weight: 742.58 g/mol
• Exact Mass: 741.02
• IUPAC Name: N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid
• SMILES: Cc1cc(S(=O)(=O)O)c(/N=C(\O)c2ccc3nc(Cl)c(Cl)nc3c2)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C31H21Cl2N5O9S2/c1-12-9-21(49(45,46)47)26(38-31(41)14-7-8-17-18(10-14)37-30(33)29(32)36-17)13(2)25(12)35-19-11-20(48(42,43)44)24(34)23-22(19)27(39)15-5-3-4-6-16(15)28(23)40/h3-11,35H,34H2,1-2H3,(H,38,41)(H,42,43,44)(H,45,46,47)
• InChIKey: XPOKBKQNEBXGNJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 239.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.58
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid?

The IUPAC name of N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid (CID 136732332) is N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid.

What is the SMILES notation for N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid?

The canonical SMILES for N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid is Cc1cc(S(=O)(=O)O)c(/N=C(\O)c2ccc3nc(Cl)c(Cl)nc3c2)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid?

The InChIKey is XPOKBKQNEBXGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21Cl2N5O9S2/c1-12-9-21(49(45,46)47)26(38-31(41)14-7-8-17-18(10-14)37-30(33)29(32)36-17)13(2)25(12)35-19-11-20(48(42,43)44)24(34)23-22(19)27(39)15-5-3-4-6-16(15)28(23)40/h3-11,35H,34H2,1-2H3,(H,38,41)(H,42,43,44)(H,45,46,47).

What are the key properties of N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid?

N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid has a molecular weight of 742.58 g/mol, XLogP of 5.78, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,4-dimethyl-6-sulfophenyl]-2,3-dichloroquinoxaline-6-carboximidic acid is sourced from PubChem (CID 136732332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).