2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

C24H19N3O6S2 — CID 172835508

IUPAC2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2cccc(C=Cc3ccccc3S(=O)(=O)O)c2S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C24H19N3O6S2/c25-20-14-15-21(19-9-3-2-8-18(19)20)26-27-22-10-5-7-17(24(22)35(31,32)33)13-12-16-6-1-4-11-23(16)34(28,29)30/h1-15H,25H2,(H,28,29,30)(H,31,32,33)/b13-12?,27-26+
InChIKeyWCDYYKUWWKCPNO-MUMCGWFVSA-N
MW509.57 g/mol
LogP5.50
Rot. Bonds6

About 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid

2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (PubChem CID 172835508) has the molecular formula C24H19N3O6S2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
PubChem CID172835508
Molecular FormulaC24H19N3O6S2
Molecular Weight509.57 g/mol
Exact Mass509.07
IUPAC Name2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
SMILESNc1ccc(/N=N/c2cccc(C=Cc3ccccc3S(=O)(=O)O)c2S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C24H19N3O6S2/c25-20-14-15-21(19-9-3-2-8-18(19)20)26-27-22-10-5-7-17(24(22)35(31,32)33)13-12-16-6-1-4-11-23(16)34(28,29)30/h1-15H,25H2,(H,28,29,30)(H,31,32,33)/b13-12?,27-26+
InChIKeyWCDYYKUWWKCPNO-MUMCGWFVSA-N
XLogP5.50
TPSA159.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-amino-5-[(4-aminonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
CID 148653145
5-[(4-aminonaphthalen-1-yl)diazenyl]-2-[2-[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 123942651
2-[[4-(dimethylamino)phenyl]diazenyl]-6-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 87280472
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
CID 170845569
CID 170845569
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
2,3-diisothiocyanato-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 172999526
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
3-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 88516198
4-aminonaphthalene-1-sulfonic acid
CID 6790
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The IUPAC name of 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid (CID 172835508) is 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The canonical SMILES for 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is Nc1ccc(/N=N/c2cccc(C=Cc3ccccc3S(=O)(=O)O)c2S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
The InChIKey is WCDYYKUWWKCPNO-MUMCGWFVSA-N. The full InChI is InChI=1S/C24H19N3O6S2/c25-20-14-15-21(19-9-3-2-8-18(19)20)26-27-22-10-5-7-17(24(22)35(31,32)33)13-12-16-6-1-4-11-23(16)34(28,29)30/h1-15H,25H2,(H,28,29,30)(H,31,32,33)/b13-12?,27-26+.
What are the key properties of 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid?
2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid has a molecular weight of 509.57 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminonaphthalen-1-yl)diazenyl]-6-[2-(2-sulfophenyl)ethenyl]benzenesulfonic acid is sourced from PubChem (CID 172835508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).