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

C47H33N7O14S4 — CID 137492559

IUPAC7-[[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
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)c6ccccc56)c5ccc(S(=O)(=O)O)cc45)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C47H33N7O14S4/c1-68-31-11-8-28(9-12-31)48-29-10-14-34-27(20-29)22-45(72(65,66)67)46(47(34)55)54-53-43-19-18-42(37-15-13-32(24-39(37)43)69(56,57)58)52-51-41-17-16-40(35-4-2-3-5-36(35)41)50-49-30-7-6-26-21-33(70(59,60)61)25-44(38(26)23-30)71(62,63)64/h2-25,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b50-49+,52-51+,54-53+
InChIKeyZXUIZQHDCCGZTN-QKZFEWMSSA-N
MW1048.08 g/mol
LogP11.99
Rot. Bonds13

About 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

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 (PubChem CID 137492559) has the molecular formula C47H33N7O14S4 and a molecular weight of 1048.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID137492559
Molecular FormulaC47H33N7O14S4
Molecular Weight1048.08 g/mol
Exact Mass1047.10
IUPAC Name7-[[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
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)c6ccccc56)c5ccc(S(=O)(=O)O)cc45)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C47H33N7O14S4/c1-68-31-11-8-28(9-12-31)48-29-10-14-34-27(20-29)22-45(72(65,66)67)46(47(34)55)54-53-43-19-18-42(37-15-13-32(24-39(37)43)69(56,57)58)52-51-41-17-16-40(35-4-2-3-5-36(35)41)50-49-30-7-6-26-21-33(70(59,60)61)25-44(38(26)23-30)71(62,63)64/h2-25,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b50-49+,52-51+,54-53+
InChIKeyZXUIZQHDCCGZTN-QKZFEWMSSA-N
XLogP11.99
TPSA333.13 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001048.08
LogP ≤ 511.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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]naphthalen-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]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137492576
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
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
7-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-2-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 137280006
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
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
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
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
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815

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]naphthalen-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]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid (CID 137492559) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Nc2ccc3c(O)c(/N=N/c4ccc(/N=N/c5ccc(/N=N/c6ccc7cc(S(=O)(=O)O)cc(S(=O)(=O)O)c7c6)c6ccccc56)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]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid?
The InChIKey is ZXUIZQHDCCGZTN-QKZFEWMSSA-N. The full InChI is InChI=1S/C47H33N7O14S4/c1-68-31-11-8-28(9-12-31)48-29-10-14-34-27(20-29)22-45(72(65,66)67)46(47(34)55)54-53-43-19-18-42(37-15-13-32(24-39(37)43)69(56,57)58)52-51-41-17-16-40(35-4-2-3-5-36(35)41)50-49-30-7-6-26-21-33(70(59,60)61)25-44(38(26)23-30)71(62,63)64/h2-25,48,55H,1H3,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/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]naphthalen-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]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid has a molecular weight of 1048.08 g/mol, XLogP of 11.99, 13 rotatable bonds, 6 hydrogen bond donors, and 17 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]naphthalen-1-yl]diazenyl]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 137492559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).