3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate

C36H26N4O8S2 — CID 87522139

About 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate

3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate (PubChem CID 87522139) has the molecular formula C36H26N4O8S2 and a molecular weight of 706.76 g/mol. Its IUPAC name is 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate.

Molecular Properties

• Compound Name: 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate
• PubChem CID: 87522139
• Molecular Formula: C36H26N4O8S2
• Molecular Weight: 706.76 g/mol
• Exact Mass: 706.12
• IUPAC Name: 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate
• SMILES: CCC(C)(c1ccc(OS(=O)(=O)C2=CC(=[N+]=N)C(=O)c3ccccc32)cc1)c1ccc(-c2c([N+]#N)c([O-])c3ccccc3c2S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C36H26N4O8S2/c1-3-36(2,22-14-12-21(13-15-22)31-32(40-38)34(42)27-10-6-7-11-28(27)35(31)49(43,44)45)23-16-18-24(19-17-23)48-50(46,47)30-20-29(39-37)33(41)26-9-5-4-8-25(26)30/h4-20,37H,3H2,1-2H3
• InChIKey: WSOXFZZBZXSDCQ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 206.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate?

The IUPAC name of 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate (CID 87522139) is 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate.

What is the SMILES notation for 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate?

The canonical SMILES for 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate is CCC(C)(c1ccc(OS(=O)(=O)C2=CC(=[N+]=N)C(=O)c3ccccc32)cc1)c1ccc(-c2c([N+]#N)c([O-])c3ccccc3c2S(=O)(=O)[O-])cc1.

What is the InChIKey of 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate?

The InChIKey is WSOXFZZBZXSDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O8S2/c1-3-36(2,22-14-12-21(13-15-22)31-32(40-38)34(42)27-10-6-7-11-28(27)35(31)49(43,44)45)23-16-18-24(19-17-23)48-50(46,47)30-20-29(39-37)33(41)26-9-5-4-8-25(26)30/h4-20,37H,3H2,1-2H3.

What are the key properties of 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate?

3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate has a molecular weight of 706.76 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-diazonio-2-[4-[2-[4-(3-iminoazaniumylidene-4-oxonaphthalen-1-yl)sulfonyloxyphenyl]butan-2-yl]phenyl]-4-oxidonaphthalene-1-sulfonate is sourced from PubChem (CID 87522139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).