7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

C40H37N9O24S7 — CID 144979868

IUPAC7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4cc(OC)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(N)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C40H37N9O24S7/c1-70-33-18-31(35(76(55,56)57)20-29(33)44-42-22-3-7-24(8-4-22)74(51,52)15-13-72-79(64,65)66)46-48-38-27-17-37(78(61,62)63)39(40(50)26(27)11-12-28(38)41)49-47-32-19-34(71-2)30(21-36(32)77(58,59)60)45-43-23-5-9-25(10-6-23)75(53,54)16-14-73-80(67,68)69/h3-12,17-21,50H,13-16,41H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b44-42+,45-43+,48-46+,49-47+
InChIKeyNLQGIJMGWCJCKJ-DAODXTTNSA-N
MW1252.24 g/mol
LogP6.73
Rot. Bonds23

About 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid

7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 144979868) has the molecular formula C40H37N9O24S7 and a molecular weight of 1252.24 g/mol. Its IUPAC name is 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID144979868
Molecular FormulaC40H37N9O24S7
Molecular Weight1252.24 g/mol
Exact Mass1251.00
IUPAC Name7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4cc(OC)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(N)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1
InChIInChI=1S/C40H37N9O24S7/c1-70-33-18-31(35(76(55,56)57)20-29(33)44-42-22-3-7-24(8-4-22)74(51,52)15-13-72-79(64,65)66)46-48-38-27-17-37(78(61,62)63)39(40(50)26(27)11-12-28(38)41)49-47-32-19-34(71-2)30(21-36(32)77(58,59)60)45-43-23-5-9-25(10-6-23)75(53,54)16-14-73-80(67,68)69/h3-12,17-21,50H,13-16,41H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b44-42+,45-43+,48-46+,49-47+
InChIKeyNLQGIJMGWCJCKJ-DAODXTTNSA-N
XLogP6.73
TPSA522.18 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001252.24
LogP ≤ 56.73
H-Bond Donors ≤ 57
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

7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613958
7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165364010
7-amino-4-hydroxy-3-[[5-methoxy-2-methyl-4-[2-(2-sulfooxyethylsulfonyl)phenyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165365991
4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886
4-amino-6-[(2,5-dimethoxy-4-methylphenyl)diazenyl]-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135978947
[4-[[1-amino-8-hydroxy-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonyl-[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]azanide
CID 143475738
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
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
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 144979868) is 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4cc(OC)c(/N=N/c5ccc(S(=O)(=O)CCOS(=O)(=O)O)cc5)cc4S(=O)(=O)O)c(N)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.
What is the InChIKey of 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is NLQGIJMGWCJCKJ-DAODXTTNSA-N. The full InChI is InChI=1S/C40H37N9O24S7/c1-70-33-18-31(35(76(55,56)57)20-29(33)44-42-22-3-7-24(8-4-22)74(51,52)15-13-72-79(64,65)66)46-48-38-27-17-37(78(61,62)63)39(40(50)26(27)11-12-28(38)41)49-47-32-19-34(71-2)30(21-36(32)77(58,59)60)45-43-23-5-9-25(10-6-23)75(53,54)16-14-73-80(67,68)69/h3-12,17-21,50H,13-16,41H2,1-2H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)/b44-42+,45-43+,48-46+,49-47+.
What are the key properties of 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid?
7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1252.24 g/mol, XLogP of 6.73, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 144979868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).