3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid

C35H28N6O12S3 — CID 136917498

IUPAC3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)O)cc5c4)ccc3c2O)c(C)cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C35H28N6O12S3/c1-18-12-30(19(2)11-29(18)39-38-22-3-7-25(8-4-22)54(45,46)47)40-41-33-32(56(51,52)53)16-21-14-24(6-10-28(21)34(33)43)37-35(44)36-23-5-9-27-20(13-23)15-26(17-31(27)42)55(48,49)50/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b39-38+,41-40+
InChIKeyGSOJHDIGFMSFTQ-VJETXLNASA-N
MW820.84 g/mol
LogP8.24
Rot. Bonds9

About 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid

3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid (PubChem CID 136917498) has the molecular formula C35H28N6O12S3 and a molecular weight of 820.84 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
PubChem CID136917498
Molecular FormulaC35H28N6O12S3
Molecular Weight820.84 g/mol
Exact Mass820.09
IUPAC Name3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)O)cc5c4)ccc3c2O)c(C)cc1/N=N/c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C35H28N6O12S3/c1-18-12-30(19(2)11-29(18)39-38-22-3-7-25(8-4-22)54(45,46)47)40-41-33-32(56(51,52)53)16-21-14-24(6-10-28(21)34(33)43)37-35(44)36-23-5-9-27-20(13-23)15-26(17-31(27)42)55(48,49)50/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b39-38+,41-40+
InChIKeyGSOJHDIGFMSFTQ-VJETXLNASA-N
XLogP8.24
TPSA294.14 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500820.84
LogP ≤ 58.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
CID 170843193
CID 170843193
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-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
7-acetamido-3-[(4-ethenylsulfonylphenyl)diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136785035
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
The IUPAC name of 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) is 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)cc(S(=O)(=O)O)cc5c4)ccc3c2O)c(C)cc1/N=N/c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
The InChIKey is GSOJHDIGFMSFTQ-VJETXLNASA-N. The full InChI is InChI=1S/C35H28N6O12S3/c1-18-12-30(19(2)11-29(18)39-38-22-3-7-25(8-4-22)54(45,46)47)40-41-33-32(56(51,52)53)16-21-14-24(6-10-28(21)34(33)43)37-35(44)36-23-5-9-27-20(13-23)15-26(17-31(27)42)55(48,49)50/h3-17,42-43H,1-2H3,(H2,36,37,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b39-38+,41-40+.
What are the key properties of 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid has a molecular weight of 820.84 g/mol, XLogP of 8.24, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136917498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).