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

C45H37N9O13S3 — CID 145189854

IUPAC4-[[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
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccccc4)ccc3c2O)c(OC)cc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(C)c2)c(C)c1
InChIInChI=1S/C45H37N9O13S3/c1-25-18-31(11-15-34(25)49-47-30-12-16-35(26(2)19-30)50-51-36-17-13-32(68(57,58)59)22-41(36)69(60,61)62)48-52-37-23-40(67-4)38(24-39(37)66-3)53-54-43-42(70(63,64)65)21-28-20-29(10-14-33(28)44(43)55)46-45(56)27-8-6-5-7-9-27/h5-24,55H,1-4H3,(H,46,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b49-47+,51-50+,52-48+,54-53+
InChIKeyFASGLGXCXVPIQM-PFGAESIASA-N
MW1008.04 g/mol
LogP11.83
Rot. Bonds15

About 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

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 (PubChem CID 145189854) has the molecular formula C45H37N9O13S3 and a molecular weight of 1008.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID145189854
Molecular FormulaC45H37N9O13S3
Molecular Weight1008.04 g/mol
Exact Mass1007.17
IUPAC Name4-[[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
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccccc4)ccc3c2O)c(OC)cc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(C)c2)c(C)c1
InChIInChI=1S/C45H37N9O13S3/c1-25-18-31(11-15-34(25)49-47-30-12-16-35(26(2)19-30)50-51-36-17-13-32(68(57,58)59)22-41(36)69(60,61)62)48-52-37-23-40(67-4)38(24-39(37)66-3)53-54-43-42(70(63,64)65)21-28-20-29(10-14-33(28)44(43)55)46-45(56)27-8-6-5-7-9-27/h5-24,55H,1-4H3,(H,46,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b49-47+,51-50+,52-48+,54-53+
InChIKeyFASGLGXCXVPIQM-PFGAESIASA-N
XLogP11.83
TPSA329.78 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.04
LogP ≤ 511.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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'}

Analyze 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 with MolForge

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Related Compounds

7-benzamido-4-hydroxy-3-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136775141
CID 170843193
CID 170843193
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
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
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
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
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
2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
CID 136612883
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200938
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-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200653
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)c4ccccc4)ccc3c2O)c(OC)cc1/N=N/c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c(C)c2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is FASGLGXCXVPIQM-PFGAESIASA-N. The full InChI is InChI=1S/C45H37N9O13S3/c1-25-18-31(11-15-34(25)49-47-30-12-16-35(26(2)19-30)50-51-36-17-13-32(68(57,58)59)22-41(36)69(60,61)62)48-52-37-23-40(67-4)38(24-39(37)66-3)53-54-43-42(70(63,64)65)21-28-20-29(10-14-33(28)44(43)55)46-45(56)27-8-6-5-7-9-27/h5-24,55H,1-4H3,(H,46,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b49-47+,51-50+,52-48+,54-53+.
What are the key properties of 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?
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 has a molecular weight of 1008.04 g/mol, XLogP of 11.83, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145189854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).