1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid

C36H26N4O10S2 — CID 71625732

About 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 71625732) has the molecular formula C36H26N4O10S2 and a molecular weight of 738.76 g/mol. Its IUPAC name is 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 71625732
• Molecular Formula: C36H26N4O10S2
• Molecular Weight: 738.76 g/mol
• Exact Mass: 738.11
• IUPAC Name: 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C36H26N4O10S2/c1-15-11-22(40-24-14-26(52(48,49)50)32(38)30-28(24)34(42)18-8-4-6-10-20(18)36(30)44)16(2)12-21(15)39-23-13-25(51(45,46)47)31(37)29-27(23)33(41)17-7-3-5-9-19(17)35(29)43/h3-14,39-40H,37-38H2,1-2H3,(H,45,46,47)(H,48,49,50)
• InChIKey: PZFYMTRZIJQPQA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 253.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 71625732) is 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid is Cc1cc(Nc2cc(S(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c(C)cc1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is PZFYMTRZIJQPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O10S2/c1-15-11-22(40-24-14-26(52(48,49)50)32(38)30-28(24)34(42)18-8-4-6-10-20(18)36(30)44)16(2)12-21(15)39-23-13-25(51(45,46)47)31(37)29-27(23)33(41)17-7-3-5-9-19(17)35(29)43/h3-14,39-40H,37-38H2,1-2H3,(H,45,46,47)(H,48,49,50).

What are the key properties of 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid?

1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 738.76 g/mol, XLogP of 5.00, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 71625732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).