3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid

C31H25N7O8S2 — CID 136603061

IUPAC3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC=O)ccc3c2O)c(C)cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C31H25N7O8S2/c1-18-14-28(37-38-30-29(48(44,45)46)16-20-15-24(32-17-39)9-12-26(20)31(30)40)19(2)13-27(18)36-35-22-5-3-21(4-6-22)33-34-23-7-10-25(11-8-23)47(41,42)43/h3-17,40H,1-2H3,(H,32,39)(H,41,42,43)(H,44,45,46)/b34-33+,36-35+,38-37+
InChIKeyYBHRVCFLCJWFPF-SSJVSHEYSA-N
MW687.72 g/mol
LogP8.47
Rot. Bonds10

About 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid

3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136603061) has the molecular formula C31H25N7O8S2 and a molecular weight of 687.72 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID136603061
Molecular FormulaC31H25N7O8S2
Molecular Weight687.72 g/mol
Exact Mass687.12
IUPAC Name3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC=O)ccc3c2O)c(C)cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C31H25N7O8S2/c1-18-14-28(37-38-30-29(48(44,45)46)16-20-15-24(32-17-39)9-12-26(20)31(30)40)19(2)13-27(18)36-35-22-5-3-21(4-6-22)33-34-23-7-10-25(11-8-23)47(41,42)43/h3-17,40H,1-2H3,(H,32,39)(H,41,42,43)(H,44,45,46)/b34-33+,36-35+,38-37+
InChIKeyYBHRVCFLCJWFPF-SSJVSHEYSA-N
XLogP8.47
TPSA232.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.72
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
CID 170843193
CID 170843193
CID 137180855
CID 137180855
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2,6-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137280045
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
7-(4-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid (CID 136603061) is 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC=O)ccc3c2O)c(C)cc1/N=N/c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is YBHRVCFLCJWFPF-SSJVSHEYSA-N. The full InChI is InChI=1S/C31H25N7O8S2/c1-18-14-28(37-38-30-29(48(44,45)46)16-20-15-24(32-17-39)9-12-26(20)31(30)40)19(2)13-27(18)36-35-22-5-3-21(4-6-22)33-34-23-7-10-25(11-8-23)47(41,42)43/h3-17,40H,1-2H3,(H,32,39)(H,41,42,43)(H,44,45,46)/b34-33+,36-35+,38-37+.
What are the key properties of 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid?
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 687.72 g/mol, XLogP of 8.47, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136603061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).