diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

C28H27N7O8S+2 — CID 136721090

About diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid

diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 136721090) has the molecular formula C28H27N7O8S+2 and a molecular weight of 621.63 g/mol. Its IUPAC name is diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 136721090
• Molecular Formula: C28H27N7O8S+2
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.16
• IUPAC Name: diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccccc34)c(O)c2c1.[NH4+].[NH4+]
• InChI: InChI=1S/C28H19N5O8S.2H3N/c29-17-6-5-14-12-24(42(39,40)41)25(26(34)21(14)13-17)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-18-10-15(27(35)36)9-16(11-18)28(37)38;;/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41);2*1H3/p+2/b31-30+,33-32+
• InChIKey: GUBDAWBNXVNDMF-MYYXEQMMSA-P
• XLogP: 7.51
• TPSA: 297.66 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 136721090) is diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is Nc1ccc2cc(S(=O)(=O)O)c(/N=N/c3ccc(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c4ccccc34)c(O)c2c1.[NH4+].[NH4+].

What is the InChIKey of diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is GUBDAWBNXVNDMF-MYYXEQMMSA-P. The full InChI is InChI=1S/C28H19N5O8S.2H3N/c29-17-6-5-14-12-24(42(39,40)41)25(26(34)21(14)13-17)33-32-23-8-7-22(19-3-1-2-4-20(19)23)31-30-18-10-15(27(35)36)9-16(11-18)28(37)38;;/h1-13,34H,29H2,(H,35,36)(H,37,38)(H,39,40,41);2*1H3/p+2/b31-30+,33-32+;;.

What are the key properties of diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid?

diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 621.63 g/mol, XLogP of 7.51, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 136721090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).