3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide

C31H35N5O11S3 — CID 161244887

About 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide

3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide (PubChem CID 161244887) has the molecular formula C31H35N5O11S3 and a molecular weight of 749.85 g/mol. Its IUPAC name is 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide.

Molecular Properties

• Compound Name: 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
• PubChem CID: 161244887
• Molecular Formula: C31H35N5O11S3
• Molecular Weight: 749.85 g/mol
• Exact Mass: 749.15
• IUPAC Name: 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide
• SMILES: Cc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(N)cc2C)c(C)cc1/N=N/c1ccc2cccc(OCCCS(=O)(=O)O)c2c1.O=S(=O)=O
• InChI: InChI=1S/C31H35N5O8S2.O3S/c1-20-15-26(32)31(44-12-6-14-46(40,41)42)19-29(20)36-35-28-17-21(2)27(16-22(28)3)34-33-24-10-9-23-7-4-8-30(25(23)18-24)43-11-5-13-45(37,38)39;1-4(2)3/h4,7-10,15-19H,5-6,11-14,32H2,1-3H3,(H,37,38,39)(H,40,41,42);/b34-33+,36-35+
• InChIKey: VAMSRXLPPDAJMF-NZOSLDSTSA-N
• XLogP: 6.49
• TPSA: 253.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide?

The IUPAC name of 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide (CID 161244887) is 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide.

What is the SMILES notation for 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide?

The canonical SMILES for 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide is Cc1cc(/N=N/c2cc(OCCCS(=O)(=O)O)c(N)cc2C)c(C)cc1/N=N/c1ccc2cccc(OCCCS(=O)(=O)O)c2c1.O=S(=O)=O.

What is the InChIKey of 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide?

The InChIKey is VAMSRXLPPDAJMF-NZOSLDSTSA-N. The full InChI is InChI=1S/C31H35N5O8S2.O3S/c1-20-15-26(32)31(44-12-6-14-46(40,41)42)19-29(20)36-35-28-17-21(2)27(16-22(28)3)34-33-24-10-9-23-7-4-8-30(25(23)18-24)43-11-5-13-45(37,38)39;1-4(2)3/h4,7-10,15-19H,5-6,11-14,32H2,1-3H3,(H,37,38,39)(H,40,41,42);/b34-33+,36-35+;.

What are the key properties of 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide?

3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide has a molecular weight of 749.85 g/mol, XLogP of 6.49, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid;sulfur trioxide is sourced from PubChem (CID 161244887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).