disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate

C33H20N6Na2O8S2 — CID 136775211

About disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate

disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate (PubChem CID 136775211) has the molecular formula C33H20N6Na2O8S2 and a molecular weight of 738.67 g/mol. Its IUPAC name is disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate.

Molecular Properties

• Compound Name: disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate
• PubChem CID: 136775211
• Molecular Formula: C33H20N6Na2O8S2
• Molecular Weight: 738.67 g/mol
• Exact Mass: 738.06
• IUPAC Name: disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate
• SMILES: O=S(=O)(O)c1cc2c(ccc3nc(-c4cccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5[O-])c4)[nH]c32)c([O-])c1/N=N/c1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C33H22N6O8S2.2Na/c40-31-22-12-5-4-11-21(22)27(48(42,43)44)17-26(31)38-37-20-10-6-7-18(15-20)33-34-25-14-13-23-24(29(25)35-33)16-28(49(45,46)47)30(32(23)41)39-36-19-8-2-1-3-9-19;;/h1-17,40-41H,(H,34,35)(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-37+,39-36+
• InChIKey: ZTSYQULLXWUROF-XJYJUVQESA-L
• XLogP: 1.02
• TPSA: 232.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.67
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate?

The IUPAC name of disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate (CID 136775211) is disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate.

What is the SMILES notation for disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate?

The canonical SMILES for disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate is O=S(=O)(O)c1cc2c(ccc3nc(-c4cccc(/N=N/c5cc(S(=O)(=O)O)c6ccccc6c5[O-])c4)[nH]c32)c([O-])c1/N=N/c1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate?

The InChIKey is ZTSYQULLXWUROF-XJYJUVQESA-L. The full InChI is InChI=1S/C33H22N6O8S2.2Na/c40-31-22-12-5-4-11-21(22)27(48(42,43)44)17-26(31)38-37-20-10-6-7-18(15-20)33-34-25-14-13-23-24(29(25)35-33)16-28(49(45,46)47)30(32(23)41)39-36-19-8-2-1-3-9-19;;/h1-17,40-41H,(H,34,35)(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-37+,39-36+;;.

What are the key properties of disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate?

disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate has a molecular weight of 738.67 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[3-[(1-oxido-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-7-phenyldiazenyl-8-sulfo-1H-benzo[e]benzimidazol-6-olate is sourced from PubChem (CID 136775211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).