5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

C45H32N10O13S3 — CID 165430232

IUPAC5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1cc(N)c(/N=N/c2cc3c(O)c(/N=N/c4c(S(=O)(=O)O)ccc5ccccc45)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C45H32N10O13S3/c46-33-21-34(47)36(22-35(33)51-49-28-12-7-24(8-13-28)23-5-10-27(11-6-23)48-50-29-14-15-38(56)32(19-29)45(58)59)52-53-37-20-31-26(17-40(37)70(63,64)65)18-41(71(66,67)68)43(44(31)57)55-54-42-30-4-2-1-3-25(30)9-16-39(42)69(60,61)62/h1-22,56-57H,46-47H2,(H,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b50-48+,51-49+,53-52+,55-54+
InChIKeyDOZBGDHTMWNYMG-USFSDCTBSA-N
MW1017.01 g/mol
LogP11.34
Rot. Bonds13

About 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 165430232) has the molecular formula C45H32N10O13S3 and a molecular weight of 1017.01 g/mol. Its IUPAC name is 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID165430232
Molecular FormulaC45H32N10O13S3
Molecular Weight1017.01 g/mol
Exact Mass1016.13
IUPAC Name5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESNc1cc(N)c(/N=N/c2cc3c(O)c(/N=N/c4c(S(=O)(=O)O)ccc5ccccc45)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIInChI=1S/C45H32N10O13S3/c46-33-21-34(47)36(22-35(33)51-49-28-12-7-24(8-13-28)23-5-10-27(11-6-23)48-50-29-14-15-38(56)32(19-29)45(58)59)52-53-37-20-31-26(17-40(37)70(63,64)65)18-41(71(66,67)68)43(44(31)57)55-54-42-30-4-2-1-3-25(30)9-16-39(42)69(60,61)62/h1-22,56-57H,46-47H2,(H,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b50-48+,51-49+,53-52+,55-54+
InChIKeyDOZBGDHTMWNYMG-USFSDCTBSA-N
XLogP11.34
TPSA391.79 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001017.01
LogP ≤ 511.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

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'}

Analyze 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135565243
2-hydroxy-5-[[4-[4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
CID 136714766
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
CID 137241911
CID 137241911
6-amino-3-[[4-[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136735994
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
trisodium 5-{(E)-[4'-((Z)-{4-[(E)-(8-amino-1-hydroxy-6-sulfonato-3-sulfonothioato-2-naphthyl)diazenyl]-1-naphthyl}diazenyl)[1,1'-biphenyl]-4-yl]diazenyl}-2-hydroxybenzoate
CID 137185022
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459
5-[[4-[4-[(8-amino-1-hydroxy-7-phenyldiazenyl-5-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917449
6-amino-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 135627073
CID 170844942
CID 170844942
5-[[6-[[7-[[7-[(4-acetamido-2-sulfophenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-8-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-hydroxybenzoic acid
CID 136621130

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 165430232) is 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is Nc1cc(N)c(/N=N/c2cc3c(O)c(/N=N/c4c(S(=O)(=O)O)ccc5ccccc45)c(S(=O)(=O)O)cc3cc2S(=O)(=O)O)cc1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1.
What is the InChIKey of 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is DOZBGDHTMWNYMG-USFSDCTBSA-N. The full InChI is InChI=1S/C45H32N10O13S3/c46-33-21-34(47)36(22-35(33)51-49-28-12-7-24(8-13-28)23-5-10-27(11-6-23)48-50-29-14-15-38(56)32(19-29)45(58)59)52-53-37-20-31-26(17-40(37)70(63,64)65)18-41(71(66,67)68)43(44(31)57)55-54-42-30-4-2-1-3-25(30)9-16-39(42)69(60,61)62/h1-22,56-57H,46-47H2,(H,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/b50-48+,51-49+,53-52+,55-54+.
What are the key properties of 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 1017.01 g/mol, XLogP of 11.34, 13 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[[2,4-diamino-5-[[8-hydroxy-3,6-disulfo-7-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 165430232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).