7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid

C47H33N7O17S5 — CID 137492576

IUPAC7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)c6ccc(S(=O)(=O)O)cc56)c5ccc(S(=O)(=O)O)cc45)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C47H33N7O17S5/c1-71-30-7-4-27(5-8-30)48-28-6-11-34-26(18-28)20-45(76(68,69)70)46(47(34)55)54-53-43-17-15-41(36-13-10-32(23-39(36)43)73(59,60)61)51-52-42-16-14-40(35-12-9-31(22-38(35)42)72(56,57)58)50-49-29-3-2-25-19-33(74(62,63)64)24-44(37(25)21-29)75(65,66)67/h2-24,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b50-49+,52-51+,54-53+
InChIKeyMHMNLJKBCMVEBJ-QKZFEWMSSA-N
MW1128.15 g/mol
LogP11.24
Rot. Bonds14

About 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid

7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid (PubChem CID 137492576) has the molecular formula C47H33N7O17S5 and a molecular weight of 1128.15 g/mol. Its IUPAC name is 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid.

Molecular Properties

Compound Name7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
PubChem CID137492576
Molecular FormulaC47H33N7O17S5
Molecular Weight1128.15 g/mol
Exact Mass1127.05
IUPAC Name7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)c6ccc(S(=O)(=O)O)cc56)c5ccc(S(=O)(=O)O)cc45)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C47H33N7O17S5/c1-71-30-7-4-27(5-8-30)48-28-6-11-34-26(18-28)20-45(76(68,69)70)46(47(34)55)54-53-43-17-15-41(36-13-10-32(23-39(36)43)73(59,60)61)51-52-42-16-14-40(35-12-9-31(22-38(35)42)72(56,57)58)50-49-29-3-2-25-19-33(74(62,63)64)24-44(37(25)21-29)75(65,66)67/h2-24,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b50-49+,52-51+,54-53+
InChIKeyMHMNLJKBCMVEBJ-QKZFEWMSSA-N
XLogP11.24
TPSA387.50 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001128.15
LogP ≤ 511.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid with MolForge

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Related Compounds

7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492559
3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492470
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
7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280006
3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 140963183
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137492443
7-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280027
2-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
CID 135697795
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-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
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid?
The IUPAC name of 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid (CID 137492576) is 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid.
What is the SMILES notation for 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid?
The canonical SMILES for 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)c6ccc(S(=O)(=O)O)cc56)c5ccc(S(=O)(=O)O)cc45)c(S(=O)(=O)O)cc3c2)cc1.
What is the InChIKey of 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is MHMNLJKBCMVEBJ-QKZFEWMSSA-N. The full InChI is InChI=1S/C47H33N7O17S5/c1-71-30-7-4-27(5-8-30)48-28-6-11-34-26(18-28)20-45(76(68,69)70)46(47(34)55)54-53-43-17-15-41(36-13-10-32(23-39(36)43)73(59,60)61)51-52-42-16-14-40(35-12-9-31(22-38(35)42)72(56,57)58)50-49-29-3-2-25-19-33(74(62,63)64)24-44(37(25)21-29)75(65,66)67/h2-24,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)/b50-49+,52-51+,54-53+.
What are the key properties of 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid?
7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 1128.15 g/mol, XLogP of 11.24, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 137492576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).