trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate

C25H20N5Na3O11S3 — CID 102269757

About trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate

trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate (PubChem CID 102269757) has the molecular formula C25H20N5Na3O11S3 and a molecular weight of 731.63 g/mol. Its IUPAC name is trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
• PubChem CID: 102269757
• Molecular Formula: C25H20N5Na3O11S3
• Molecular Weight: 731.63 g/mol
• Exact Mass: 731.00
• IUPAC Name: trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate
• SMILES: CNc1ccc2c([O-])c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)[O-])ccc4S(=O)(=O)[O-])cc3OC)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C25H23N5O11S3.3Na/c1-13-8-19(28-30-24-23(44(38,39)40)10-14-9-15(26-2)4-6-17(14)25(24)31)21(41-3)12-18(13)27-29-20-11-16(42(32,33)34)5-7-22(20)43(35,36)37;;;/h4-12,26,31H,1-3H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3/b29-27+,30-28+
• InChIKey: XHTRZZPXRXAWCJ-CRLMKPFESA-K
• XLogP: -4.83
• TPSA: 262.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.63
LogP ≤ 5	-4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate?

The IUPAC name of trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate (CID 102269757) is trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate.

What is the SMILES notation for trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate?

The canonical SMILES for trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate is CNc1ccc2c([O-])c(/N=N/c3cc(C)c(/N=N/c4cc(S(=O)(=O)[O-])ccc4S(=O)(=O)[O-])cc3OC)c(S(=O)(=O)O)cc2c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate?

The InChIKey is XHTRZZPXRXAWCJ-CRLMKPFESA-K. The full InChI is InChI=1S/C25H23N5O11S3.3Na/c1-13-8-19(28-30-24-23(44(38,39)40)10-14-9-15(26-2)4-6-17(14)25(24)31)21(41-3)12-18(13)27-29-20-11-16(42(32,33)34)5-7-22(20)43(35,36)37;;;/h4-12,26,31H,1-3H3,(H,32,33,34)(H,35,36,37)(H,38,39,40);;;/q;3*+1/p-3/b29-27+,30-28+;;;.

What are the key properties of trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate?

trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate has a molecular weight of 731.63 g/mol, XLogP of -4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[[5-methoxy-2-methyl-4-[[6-(methylamino)-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonate is sourced from PubChem (CID 102269757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).