disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate

C36H26N6Na2O12S3 — CID 6454704

About disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate

disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate (PubChem CID 6454704) has the molecular formula C36H26N6Na2O12S3 and a molecular weight of 876.81 g/mol. Its IUPAC name is disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate.

Molecular Properties

• Compound Name: disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate
• PubChem CID: 6454704
• Molecular Formula: C36H26N6Na2O12S3
• Molecular Weight: 876.81 g/mol
• Exact Mass: 876.06
• IUPAC Name: disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate
• SMILES: O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Nc3ccc(Nc4ccccc4)c(S(=O)(=O)[O-])c3)c([N+](=O)[O-])c2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+].[Na+]
• InChI: InChI=1S/C36H28N6O12S3.2Na/c43-41(44)33-21-27(13-17-29(33)39-25-11-15-31(35(19-25)56(49,50)51)37-23-7-3-1-4-8-23)55(47,48)28-14-18-30(34(22-28)42(45)46)40-26-12-16-32(36(20-26)57(52,53)54)38-24-9-5-2-6-10-24;;/h1-22,37-40H,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2
• InChIKey: UFCUKOZJEBIMQY-UHFFFAOYSA-L
• XLogP: 1.13
• TPSA: 282.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.81
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate?

The IUPAC name of disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate (CID 6454704) is disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate.

What is the SMILES notation for disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate?

The canonical SMILES for disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate is O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(Nc3ccc(Nc4ccccc4)c(S(=O)(=O)[O-])c3)c([N+](=O)[O-])c2)ccc1Nc1ccc(Nc2ccccc2)c(S(=O)(=O)[O-])c1.[Na+].[Na+].

What is the InChIKey of disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate?

The InChIKey is UFCUKOZJEBIMQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H28N6O12S3.2Na/c43-41(44)33-21-27(13-17-29(33)39-25-11-15-31(35(19-25)56(49,50)51)37-23-7-3-1-4-8-23)55(47,48)28-14-18-30(34(22-28)42(45)46)40-26-12-16-32(36(20-26)57(52,53)54)38-24-9-5-2-6-10-24;;/h1-22,37-40H,(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2.

What are the key properties of disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate?

disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate has a molecular weight of 876.81 g/mol, XLogP of 1.13, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-anilino-5-[4-[4-(4-anilino-3-sulfonatoanilino)-3-nitrophenyl]sulfonyl-2-nitroanilino]benzenesulfonate is sourced from PubChem (CID 6454704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).