1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid

C44H30N6O12S2 — CID 57353094

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

1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 57353094) has the molecular formula C44H30N6O12S2 and a molecular weight of 898.89 g/mol. Its IUPAC name is 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 57353094
• Molecular Formula: C44H30N6O12S2
• Molecular Weight: 898.89 g/mol
• Exact Mass: 898.14
• IUPAC Name: 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc(Nc2ccc(NC(=O)C=CC(=O)Nc3ccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C44H30N6O12S2/c45-39-31(63(57,58)59)19-29(35-37(39)43(55)27-7-3-1-5-25(27)41(35)53)47-21-9-13-23(14-10-21)49-33(51)17-18-34(52)50-24-15-11-22(12-16-24)48-30-20-32(64(60,61)62)40(46)38-36(30)42(54)26-6-2-4-8-28(26)44(38)56/h1-20,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62)
• InChIKey: GCAPSHBEELEHFW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 311.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	898.89
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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': 'Michael_acceptor_1', '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-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 57353094) is 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

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

The canonical SMILES for 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2ccc(NC(=O)C=CC(=O)Nc3ccc(Nc4cc(S(=O)(=O)O)c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.

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

The InChIKey is GCAPSHBEELEHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6O12S2/c45-39-31(63(57,58)59)19-29(35-37(39)43(55)27-7-3-1-5-25(27)41(35)53)47-21-9-13-23(14-10-21)49-33(51)17-18-34(52)50-24-15-11-22(12-16-24)48-30-20-32(64(60,61)62)40(46)38-36(30)42(54)26-6-2-4-8-28(26)44(38)56/h1-20,47-48H,45-46H2,(H,49,51)(H,50,52)(H,57,58,59)(H,60,61,62).

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

1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 898.89 g/mol, XLogP of 5.52, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[4-[[4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]-4-oxobut-2-enoyl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 57353094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).