4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane

C22H27N3O11S3 — CID 158635020

About 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane

4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane (PubChem CID 158635020) has the molecular formula C22H27N3O11S3 and a molecular weight of 605.67 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane.

Molecular Properties

• Compound Name: 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
• PubChem CID: 158635020
• Molecular Formula: C22H27N3O11S3
• Molecular Weight: 605.67 g/mol
• Exact Mass: 605.08
• IUPAC Name: 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
• SMILES: C.CNc1cc(C)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3OC)c(O)c12
• InChI: InChI=1S/C21H23N3O11S3.CH4/c1-12-8-13-10-18(37(28,29)30)20(21(25)19(13)16(9-12)22-2)24-23-15-11-14(4-5-17(15)34-3)36(26,27)7-6-35-38(31,32)33;/h4-5,8-11,22,25H,6-7H2,1-3H3,(H,28,29,30)(H,31,32,33);1H4/b24-23+
• InChIKey: HZQXYGBRBCFMSA-XMXXDQCKSA-N
• XLogP: 3.80
• TPSA: 218.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.67
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane?

The IUPAC name of 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane (CID 158635020) is 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane.

What is the SMILES notation for 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane?

The canonical SMILES for 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane is C.CNc1cc(C)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)ccc3OC)c(O)c12.

What is the InChIKey of 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane?

The InChIKey is HZQXYGBRBCFMSA-XMXXDQCKSA-N. The full InChI is InChI=1S/C21H23N3O11S3.CH4/c1-12-8-13-10-18(37(28,29)30)20(21(25)19(13)16(9-12)22-2)24-23-15-11-14(4-5-17(15)34-3)36(26,27)7-6-35-38(31,32)33;/h4-5,8-11,22,25H,6-7H2,1-3H3,(H,28,29,30)(H,31,32,33);1H4/b24-23+;.

What are the key properties of 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane?

4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane has a molecular weight of 605.67 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane is sourced from PubChem (CID 158635020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).