trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate

C27H18BrN6Na3O13S4 — CID 170839192

About trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate

trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate (PubChem CID 170839192) has the molecular formula C27H18BrN6Na3O13S4 and a molecular weight of 911.61 g/mol. Its IUPAC name is trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate.

Molecular Properties

• Compound Name: trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate
• PubChem CID: 170839192
• Molecular Formula: C27H18BrN6Na3O13S4
• Molecular Weight: 911.61 g/mol
• Exact Mass: 909.87
• IUPAC Name: trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate
• SMILES: C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(/N=C(\[O-])C(=C)Br)ccc4S(=O)(=O)[O-])c([O-])c3c2N)cc1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H21BrN6O13S4.3Na/c1-3-48(37,38)17-7-4-15(5-8-17)31-33-24-20(50(42,43)44)10-14-11-21(51(45,46)47)25(26(35)22(14)23(24)29)34-32-18-12-16(30-27(36)13(2)28)6-9-19(18)49(39,40)41;;;/h3-12,35H,1-2,29H2,(H,30,36)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b33-31+,34-32+
• InChIKey: OVEVKHDHTKUZEC-STMNGTSKSA-K
• XLogP: -5.05
• TPSA: 334.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.61
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate?

The IUPAC name of trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate (CID 170839192) is trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate.

What is the SMILES notation for trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate?

The canonical SMILES for trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate is C=CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4cc(/N=C(\[O-])C(=C)Br)ccc4S(=O)(=O)[O-])c([O-])c3c2N)cc1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate?

The InChIKey is OVEVKHDHTKUZEC-STMNGTSKSA-K. The full InChI is InChI=1S/C27H21BrN6O13S4.3Na/c1-3-48(37,38)17-7-4-15(5-8-17)31-33-24-20(50(42,43)44)10-14-11-21(51(45,46)47)25(26(35)22(14)23(24)29)34-32-18-12-16(30-27(36)13(2)28)6-9-19(18)49(39,40)41;;;/h3-12,35H,1-2,29H2,(H,30,36)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;/q;3*+1/p-3/b33-31+,34-32+;;;.

What are the key properties of trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate?

trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate has a molecular weight of 911.61 g/mol, XLogP of -5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-2-bromoprop-2-enimidate is sourced from PubChem (CID 170839192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).