4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C27H26ClN7O14S4 — CID 135587762

About 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 135587762) has the molecular formula C27H26ClN7O14S4 and a molecular weight of 836.26 g/mol. Its IUPAC name is 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 135587762
• Molecular Formula: C27H26ClN7O14S4
• Molecular Weight: 836.26 g/mol
• Exact Mass: 835.01
• IUPAC Name: 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: CN(CCS(=O)(=O)O)CCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc([N+](=O)[O-])cc4Cl)c(O)c3c2N)cc1
• InChI: InChI=1S/C27H26ClN7O14S4/c1-34(9-11-52(42,43)44)8-10-51(40,41)18-5-2-16(3-6-18)30-33-26-22(53(45,46)47)13-15-12-21(50-49-48-39)25(27(36)23(15)24(26)29)32-31-20-7-4-17(35(37)38)14-19(20)28/h2-7,12-14,36,39H,8-11,29H2,1H3,(H,42,43,44)(H,45,46,47)/b32-31+,33-30+
• InChIKey: WGUOFFWGHYLDJV-HIPRBATPSA-N
• XLogP: 5.79
• TPSA: 323.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.26
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 135587762) is 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is CN(CCS(=O)(=O)O)CCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4ccc([N+](=O)[O-])cc4Cl)c(O)c3c2N)cc1.

What is the InChIKey of 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is WGUOFFWGHYLDJV-HIPRBATPSA-N. The full InChI is InChI=1S/C27H26ClN7O14S4/c1-34(9-11-52(42,43)44)8-10-51(40,41)18-5-2-16(3-6-18)30-33-26-22(53(45,46)47)13-15-12-21(50-49-48-39)25(27(36)23(15)24(26)29)32-31-20-7-4-17(35(37)38)14-19(20)28/h2-7,12-14,36,39H,8-11,29H2,1H3,(H,42,43,44)(H,45,46,47)/b32-31+,33-30+.

What are the key properties of 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 836.26 g/mol, XLogP of 5.79, 16 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[(2-chloro-4-nitrophenyl)diazenyl]-5-hydroxy-3-[[4-[2-[methyl(2-sulfoethyl)amino]ethylsulfonyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 135587762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).