2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid

C50H43N9O24S6 — CID 136629439

IUPAC2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccc5c(O)c(/N=N/c6cc(C)cc(/N=N/c7cc(S(=O)(=O)O)ccc7S(=O)(=O)O)c6OCCO)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1
InChIInChI=1S/C50H43N9O24S6/c1-25-15-37(54-52-35-23-31(84(64,65)66)5-9-41(35)86(70,71)72)49(82-13-11-60)39(17-25)56-58-45-43(88(76,77)78)21-27-19-29(3-7-33(27)47(45)62)51-30-4-8-34-28(20-30)22-44(89(79,80)81)46(48(34)63)59-57-40-18-26(2)16-38(50(40)83-14-12-61)55-53-36-24-32(85(67,68)69)6-10-42(36)87(73,74)75/h3-10,15-24,51,60-63H,11-14H2,1-2H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/b54-52+,55-53+,58-56+,59-57+
InChIKeyCZMIJHZFWJTLPL-GRYBKKRVSA-N
MW1346.33 g/mol
LogP9.65
Rot. Bonds22

About 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid

2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 136629439) has the molecular formula C50H43N9O24S6 and a molecular weight of 1346.33 g/mol. Its IUPAC name is 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID136629439
Molecular FormulaC50H43N9O24S6
Molecular Weight1346.33 g/mol
Exact Mass1345.07
IUPAC Name2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccc5c(O)c(/N=N/c6cc(C)cc(/N=N/c7cc(S(=O)(=O)O)ccc7S(=O)(=O)O)c6OCCO)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1
InChIInChI=1S/C50H43N9O24S6/c1-25-15-37(54-52-35-23-31(84(64,65)66)5-9-41(35)86(70,71)72)49(82-13-11-60)39(17-25)56-58-45-43(88(76,77)78)21-27-19-29(3-7-33(27)47(45)62)51-30-4-8-34-28(20-30)22-44(89(79,80)81)46(48(34)63)59-57-40-18-26(2)16-38(50(40)83-14-12-61)55-53-36-24-32(85(67,68)69)6-10-42(36)87(73,74)75/h3-10,15-24,51,60-63H,11-14H2,1-2H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/b54-52+,55-53+,58-56+,59-57+
InChIKeyCZMIJHZFWJTLPL-GRYBKKRVSA-N
XLogP9.65
TPSA536.51 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001346.33
LogP ≤ 59.65
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

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 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid with MolForge

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Related Compounds

3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
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-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
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-amino-3-sulfoanilino)-3-[[4-[[2,5-dimethoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200909
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
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-anilino-3-[[4-[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136703371
3-[[2,5-dimethyl-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-7-formamido-4-hydroxynaphthalene-2-sulfonic acid
CID 136603061
7-anilino-3-[[4-[[2,5-dimethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200907
7-anilino-3-[[4-[(4-ethylsulfonylphenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 157424812

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid (CID 136629439) is 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid is Cc1cc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(Nc4ccc5c(O)c(/N=N/c6cc(C)cc(/N=N/c7cc(S(=O)(=O)O)ccc7S(=O)(=O)O)c6OCCO)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1.
What is the InChIKey of 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is CZMIJHZFWJTLPL-GRYBKKRVSA-N. The full InChI is InChI=1S/C50H43N9O24S6/c1-25-15-37(54-52-35-23-31(84(64,65)66)5-9-41(35)86(70,71)72)49(82-13-11-60)39(17-25)56-58-45-43(88(76,77)78)21-27-19-29(3-7-33(27)47(45)62)51-30-4-8-34-28(20-30)22-44(89(79,80)81)46(48(34)63)59-57-40-18-26(2)16-38(50(40)83-14-12-61)55-53-36-24-32(85(67,68)69)6-10-42(36)87(73,74)75/h3-10,15-24,51,60-63H,11-14H2,1-2H3,(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)/b54-52+,55-53+,58-56+,59-57+.
What are the key properties of 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid?
2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 1346.33 g/mol, XLogP of 9.65, 22 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[6-[[6-[[3-[(2,5-disulfophenyl)diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-(2-hydroxyethoxy)-5-methylphenyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 136629439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).