4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid

C44H33N9O25S8 — CID 136621098

IUPAC4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)c(/N=N/c6ccc7c(O)c(/N=N/c8ccc(S(C)(=O)=O)cc8)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(O)c5c4N)ccc3c2O)cc1
InChIInChI=1S/C44H33N9O25S8/c1-79(57,58)21-7-3-19(4-8-21)46-51-37-32(82(64,65)66)15-25-23(40(37)54)11-13-28(43(25)85(73,74)75)48-50-30-18-31(81(61,62)63)27-17-34(84(70,71)72)39(42(56)35(27)36(30)45)53-49-29-14-12-24-26(44(29)86(76,77)78)16-33(83(67,68)69)38(41(24)55)52-47-20-5-9-22(10-6-20)80(2,59)60/h3-18,54-56H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b50-48+,51-46+,52-47+,53-49+
InChIKeyIKEYSKXPLXUNRG-QTUULORKSA-N
MW1344.32 g/mol
LogP7.79
Rot. Bonds16

About 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid

4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 136621098) has the molecular formula C44H33N9O25S8 and a molecular weight of 1344.32 g/mol. Its IUPAC name is 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
PubChem CID136621098
Molecular FormulaC44H33N9O25S8
Molecular Weight1344.32 g/mol
Exact Mass1342.94
IUPAC Name4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
SMILESCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)c(/N=N/c6ccc7c(O)c(/N=N/c8ccc(S(C)(=O)=O)cc8)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(O)c5c4N)ccc3c2O)cc1
InChIInChI=1S/C44H33N9O25S8/c1-79(57,58)21-7-3-19(4-8-21)46-51-37-32(82(64,65)66)15-25-23(40(37)54)11-13-28(43(25)85(73,74)75)48-50-30-18-31(81(61,62)63)27-17-34(84(70,71)72)39(42(56)35(27)36(30)45)53-49-29-14-12-24-26(44(29)86(76,77)78)16-33(83(67,68)69)38(41(24)55)52-47-20-5-9-22(10-6-20)80(2,59)60/h3-18,54-56H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b50-48+,51-46+,52-47+,53-49+
InChIKeyIKEYSKXPLXUNRG-QTUULORKSA-N
XLogP7.79
TPSA580.09 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001344.32
LogP ≤ 57.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfonaphthalen-2-yl)diazenyl]-5-hydroxy-6-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-1,7-disulfonic acid
CID 137130409
5-[[6-[[1-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-8-hydroxy-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136621109
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135982484
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136932796
4-amino-5-hydroxy-3-[[5-hydroxy-6-[(4-methoxy-2-sulfophenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]-6-[[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136503003
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-6-[[4-[(4-benzylsulfonylphenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid;bis(sulfur trioxide)
CID 159737421
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
The IUPAC name of 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid (CID 136621098) is 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid is CS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)c(/N=N/c4cc(S(=O)(=O)O)c5cc(S(=O)(=O)O)c(/N=N/c6ccc7c(O)c(/N=N/c8ccc(S(C)(=O)=O)cc8)c(S(=O)(=O)O)cc7c6S(=O)(=O)O)c(O)c5c4N)ccc3c2O)cc1.
What is the InChIKey of 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
The InChIKey is IKEYSKXPLXUNRG-QTUULORKSA-N. The full InChI is InChI=1S/C44H33N9O25S8/c1-79(57,58)21-7-3-19(4-8-21)46-51-37-32(82(64,65)66)15-25-23(40(37)54)11-13-28(43(25)85(73,74)75)48-50-30-18-31(81(61,62)63)27-17-34(84(70,71)72)39(42(56)35(27)36(30)45)53-49-29-14-12-24-26(44(29)86(76,77)78)16-33(83(67,68)69)38(41(24)55)52-47-20-5-9-22(10-6-20)80(2,59)60/h3-18,54-56H,45H2,1-2H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)/b50-48+,51-46+,52-47+,53-49+.
What are the key properties of 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid?
4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1344.32 g/mol, XLogP of 7.79, 16 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxy-3,6-bis[[5-hydroxy-6-[(4-methylsulfonylphenyl)diazenyl]-1,7-disulfonaphthalen-2-yl]diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 136621098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).