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

C30H25N6Na3O15S5 — CID 101282952

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

trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate (PubChem CID 101282952) has the molecular formula C30H25N6Na3O15S5 and a molecular weight of 938.86 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]-4-ethenylsulfonylbutanimidate.

Molecular Properties

• Compound Name: trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate
• PubChem CID: 101282952
• Molecular Formula: C30H25N6Na3O15S5
• Molecular Weight: 938.86 g/mol
• Exact Mass: 937.97
• IUPAC Name: trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate
• SMILES: C=CS(=O)(=O)CCC/C([O-])=N/c1ccc(S(=O)(=O)[O-])c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)C=C)cc4)c(N)c3c2[O-])c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C30H28N6O15S5.3Na/c1-3-52(39,40)13-5-6-25(37)32-19-9-12-22(54(43,44)45)21(16-19)34-36-29-24(56(49,50)51)15-17-14-23(55(46,47)48)28(27(31)26(17)30(29)38)35-33-18-7-10-20(11-8-18)53(41,42)4-2;;;/h3-4,7-12,14-16,38H,1-2,5-6,13,31H2,(H,32,37)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b35-33+,36-34+
• InChIKey: WRQJCUIBHBTZGQ-BCYCOXNYSA-K
• XLogP: -5.62
• TPSA: 368.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.86
LogP ≤ 5	-5.62
H-Bond Donors ≤ 5	3
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': '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]-4-ethenylsulfonylbutanimidate?

The IUPAC name of trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate (CID 101282952) is trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate.

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]-4-ethenylsulfonylbutanimidate?

The canonical SMILES for trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate is C=CS(=O)(=O)CCC/C([O-])=N/c1ccc(S(=O)(=O)[O-])c(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)C=C)cc4)c(N)c3c2[O-])c1.[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]-4-ethenylsulfonylbutanimidate?

The InChIKey is WRQJCUIBHBTZGQ-BCYCOXNYSA-K. The full InChI is InChI=1S/C30H28N6O15S5.3Na/c1-3-52(39,40)13-5-6-25(37)32-19-9-12-22(54(43,44)45)21(16-19)34-36-29-24(56(49,50)51)15-17-14-23(55(46,47)48)28(27(31)26(17)30(29)38)35-33-18-7-10-20(11-8-18)53(41,42)4-2;;;/h3-4,7-12,14-16,38H,1-2,5-6,13,31H2,(H,32,37)(H,43,44,45)(H,46,47,48)(H,49,50,51);;;/q;3*+1/p-3/b35-33+,36-34+;;;.

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]-4-ethenylsulfonylbutanimidate?

trisodium;N-[3-[[8-amino-7-[(4-ethenylsulfonylphenyl)diazenyl]-1-oxido-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfonatophenyl]-4-ethenylsulfonylbutanimidate has a molecular weight of 938.86 g/mol, XLogP of -5.62, 15 rotatable bonds, 3 hydrogen bond donors, and 19 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]-4-ethenylsulfonylbutanimidate is sourced from PubChem (CID 101282952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).