carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate

C23H20N2O10S3 — CID 160526202

About carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate

carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate (PubChem CID 160526202) has the molecular formula C23H20N2O10S3 and a molecular weight of 580.62 g/mol. Its IUPAC name is carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
• PubChem CID: 160526202
• Molecular Formula: C23H20N2O10S3
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.03
• IUPAC Name: carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)ccc2c1.[CH3+].[CH3+].[CH3+]
• InChI: InChI=1S/C20H14N2O10S3.3CH3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);3*1H3/q;3*+1/p-3/b22-21+
• InChIKey: QUXRQWRRBMJVAV-ZRUFZDNISA-K
• XLogP: 4.18
• TPSA: 216.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?

The IUPAC name of carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate (CID 160526202) is carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate.

What is the SMILES notation for carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?

The canonical SMILES for carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate is O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)ccc2c1.[CH3+].[CH3+].[CH3+].

What is the InChIKey of carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?

The InChIKey is QUXRQWRRBMJVAV-ZRUFZDNISA-K. The full InChI is InChI=1S/C20H14N2O10S3.3CH3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15;;;/h1-10,23H,(H,24,25,26)(H,27,28,29)(H,30,31,32);3*1H3/q;3*+1/p-3/b22-21+;;;.

What are the key properties of carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate?

carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate has a molecular weight of 580.62 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbanylium;7-hydroxy-8-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonate is sourced from PubChem (CID 160526202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).