4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

C17H10N5O7S- — CID 172977270

About 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (PubChem CID 172977270) has the molecular formula C17H10N5O7S- and a molecular weight of 428.36 g/mol. Its IUPAC name is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
• PubChem CID: 172977270
• Molecular Formula: C17H10N5O7S-
• Molecular Weight: 428.36 g/mol
• Exact Mass: 428.03
• IUPAC Name: 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
• SMILES: [H]/N=C(N)/C(C#N)=N/Nc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C17H11N5O7S/c18-5-8(17(19)20)21-22-11-9-10(14(25)16(15(11)26)30(27,28)29)13(24)7-4-2-1-3-6(7)12(9)23/h1-4,22,25-26H,(H3,19,20)(H,27,28,29)/p-1/b21-8+
• InChIKey: IRPRESUTMOFKTN-ODCIPOBUSA-M
• XLogP: 0.00
• TPSA: 229.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.36
LogP ≤ 5	0.00
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': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?

The IUPAC name of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate (CID 172977270) is 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate.

What is the SMILES notation for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?

The canonical SMILES for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is [H]/N=C(N)/C(C#N)=N/Nc1c(O)c(S(=O)(=O)[O-])c(O)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?

The InChIKey is IRPRESUTMOFKTN-ODCIPOBUSA-M. The full InChI is InChI=1S/C17H11N5O7S/c18-5-8(17(19)20)21-22-11-9-10(14(25)16(15(11)26)30(27,28)29)13(24)7-4-2-1-3-6(7)12(9)23/h1-4,22,25-26H,(H3,19,20)(H,27,28,29)/p-1/b21-8+.

What are the key properties of 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate?

4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate has a molecular weight of 428.36 g/mol, XLogP of 0.00, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate is sourced from PubChem (CID 172977270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).