7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid

C21H23N3O7S2 — CID 88925293

IUPAC7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
SMILESCc1cc(/N=N/c2ccc3cc(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1N
InChIInChI=1S/C21H23N3O7S2/c1-13-9-20(14(2)8-19(13)22)24-23-16-5-4-15-10-17(31-6-3-7-32(25,26)27)12-21(18(15)11-16)33(28,29)30/h4-5,8-12H,3,6-7,22H2,1-2H3,(H,25,26,27)(H,28,29,30)/b24-23+
InChIKeyYYZOASWRIYMVPK-WCWDXBQESA-N
MW493.56 g/mol
LogP4.36
Rot. Bonds8

About 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid

7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid (PubChem CID 88925293) has the molecular formula C21H23N3O7S2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
PubChem CID88925293
Molecular FormulaC21H23N3O7S2
Molecular Weight493.56 g/mol
Exact Mass493.10
IUPAC Name7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
SMILESCc1cc(/N=N/c2ccc3cc(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1N
InChIInChI=1S/C21H23N3O7S2/c1-13-9-20(14(2)8-19(13)22)24-23-16-5-4-15-10-17(31-6-3-7-32(25,26)27)12-21(18(15)11-16)33(28,29)30/h4-5,8-12H,3,6-7,22H2,1-2H3,(H,25,26,27)(H,28,29,30)/b24-23+
InChIKeyYYZOASWRIYMVPK-WCWDXBQESA-N
XLogP4.36
TPSA168.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

CID 58331004
CID 58331004
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-chloro-5-(naphthalen-2-yldiazenyl)phenoxy]propane-1-sulfonic acid
CID 175983219
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
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
CID 58203236
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
6-[[4-[[4-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 134334872
7-[[2-methyl-4-(methyldiazenyl)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89321172
7-[[4-[(2,4-dimethylphenyl)diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 89047064
2-amino-5-methoxybenzenesulfonic acid;3-(3-amino-4-methylphenoxy)propane-1-sulfonic acid;methanamine
CID 143500687

Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The IUPAC name of 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid (CID 88925293) is 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The canonical SMILES for 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid is Cc1cc(/N=N/c2ccc3cc(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)c3c2)c(C)cc1N.
What is the InChIKey of 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
The InChIKey is YYZOASWRIYMVPK-WCWDXBQESA-N. The full InChI is InChI=1S/C21H23N3O7S2/c1-13-9-20(14(2)8-19(13)22)24-23-16-5-4-15-10-17(31-6-3-7-32(25,26)27)12-21(18(15)11-16)33(28,29)30/h4-5,8-12H,3,6-7,22H2,1-2H3,(H,25,26,27)(H,28,29,30)/b24-23+.
What are the key properties of 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid?
7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid has a molecular weight of 493.56 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 88925293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).