4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid

C16H19N3O10S3 — CID 87945681

IUPAC4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C16H19N3O10S3/c1-10-7-12(17)15(29-5-2-6-30(20,21)22)9-14(10)19-18-13-4-3-11(31(23,24)25)8-16(13)32(26,27)28/h3-4,7-9H,2,5-6,17H2,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b19-18+
InChIKeyQASBZTMEVJHDMN-VHEBQXMUSA-N
MW509.54 g/mol
LogP2.14
Rot. Bonds9

About 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 87945681) has the molecular formula C16H19N3O10S3 and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
PubChem CID87945681
Molecular FormulaC16H19N3O10S3
Molecular Weight509.54 g/mol
Exact Mass509.02
IUPAC Name4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C16H19N3O10S3/c1-10-7-12(17)15(29-5-2-6-30(20,21)22)9-14(10)19-18-13-4-3-11(31(23,24)25)8-16(13)32(26,27)28/h3-4,7-9H,2,5-6,17H2,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b19-18+
InChIKeyQASBZTMEVJHDMN-VHEBQXMUSA-N
XLogP2.14
TPSA223.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 158421445
4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)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]benzene-1,3-disulfonic acid
CID 134334870
3-[2-amino-5-[(4-carbamoyl-2-methylphenyl)diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
CID 166683031
3-(2-amino-4-methyl-5-phenyldiazenylphenoxy)propane-1-sulfonic acid
CID 58203236
4-[[4-[[4-[[4-[[4-[(2,4-disulfophenyl)diazenyl]-5-ethoxy-2-(3-sulfopropoxy)phenyl]diazenyl]-2,5-dimethylphenyl]carbamoylamino]-2,5-dimethylphenyl]diazenyl]-2-ethoxy-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189946
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-[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
4-[[4-[[4-[[4-[[6-[(4-aminophenoxy)methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606729
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
7-[(4-amino-2,5-dimethylphenyl)diazenyl]-3-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 88925293
2-[[4-[[4-[5-chloro-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[5-[[4-[5-methyl-2-(3-sulfopropoxy)-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]pentylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 118699783

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid (CID 87945681) is 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid is Cc1cc(N)c(OCCCS(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is QASBZTMEVJHDMN-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H19N3O10S3/c1-10-7-12(17)15(29-5-2-6-30(20,21)22)9-14(10)19-18-13-4-3-11(31(23,24)25)8-16(13)32(26,27)28/h3-4,7-9H,2,5-6,17H2,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)/b19-18+.
What are the key properties of 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid?
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 509.54 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 87945681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).