3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid

C43H29N7O21S4 — CID 135995359

IUPAC3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESNc1cc2c(O)c(/N=N/c3c(OC#CC(=O)O)cc(/N=N/c4c(OCCC(=O)O)cc(/N=N/c5cccc(C(=O)O)c5)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C43H29N7O21S4/c44-30-17-27-21(14-36(30)75(65,66)67)13-35(72-71-70-58)41(42(27)55)50-49-40-29-16-24(74(62,63)64)5-7-26(29)32(19-34(40)69-11-9-38(53)54)47-48-39-28-15-23(73(59,60)61)4-6-25(28)31(18-33(39)68-10-8-37(51)52)46-45-22-3-1-2-20(12-22)43(56)57/h1-7,12-19,55,58H,8,10,44H2,(H,51,52)(H,53,54)(H,56,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b46-45+,48-47+,50-49+
InChIKeyMRYVULURBMXFJR-CUYTUSPHSA-N
MW1108.00 g/mol
LogP8.82
Rot. Bonds18

About 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid

3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid (PubChem CID 135995359) has the molecular formula C43H29N7O21S4 and a molecular weight of 1108.00 g/mol. Its IUPAC name is 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
PubChem CID135995359
Molecular FormulaC43H29N7O21S4
Molecular Weight1108.00 g/mol
Exact Mass1107.03
IUPAC Name3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESNc1cc2c(O)c(/N=N/c3c(OC#CC(=O)O)cc(/N=N/c4c(OCCC(=O)O)cc(/N=N/c5cccc(C(=O)O)c5)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O
InChIInChI=1S/C43H29N7O21S4/c44-30-17-27-21(14-36(30)75(65,66)67)13-35(72-71-70-58)41(42(27)55)50-49-40-29-16-24(74(62,63)64)5-7-26(29)32(19-34(40)69-11-9-38(53)54)47-48-39-28-15-23(73(59,60)61)4-6-25(28)31(18-33(39)68-10-8-37(51)52)46-45-22-3-1-2-20(12-22)43(56)57/h1-7,12-19,55,58H,8,10,44H2,(H,51,52)(H,53,54)(H,56,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b46-45+,48-47+,50-49+
InChIKeyMRYVULURBMXFJR-CUYTUSPHSA-N
XLogP8.82
TPSA452.57 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001108.00
LogP ≤ 58.82
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid with MolForge

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Related Compounds

5-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-2-hydroxybenzoic acid
CID 135962525
3-amino-6-[[4-[[3-(2,3-dihydroxypropoxy)phenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962562
3-amino-5-hydroxy-6-[[7-sulfo-4-[[8-[[5-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]quinolin-5-yl]diazenyl]naphthalen-1-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962589
3-amino-6-[[4-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-methylphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962530
3-[[4-[[7-amino-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-ethoxy-2-ethynoxyphenyl]diazenyl]benzoic acid
CID 135984750
5-acetamido-2-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]benzoic acid
CID 135597686
3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[(3-isocyanophenyl)diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135962583
3-amino-6-[[2-(2,3-dihydroxypropoxy)-4-[[2-(2,3-dihydroxypropoxy)-4-[[4-hydroxy-3-(trioxidanylsulfanyl)phenyl]diazenyl]-5-methylphenyl]diazenyl]-5-methylphenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974873
3-amino-6-[[2,5-dimethoxy-4-[(2,3,4,5,6-pentafluorophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135974901
5-hydroxy-6-[[2-sulfo-4-[[4-(trioxidanylsulfanyl)phenyl]diazenyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135992914
ethane;5-hydroxy-6-[(4-phenyldiazenylbenzene-6-id-1-yl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid;yttrium
CID 160903033
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The IUPAC name of 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid (CID 135995359) is 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The canonical SMILES for 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid is Nc1cc2c(O)c(/N=N/c3c(OC#CC(=O)O)cc(/N=N/c4c(OCCC(=O)O)cc(/N=N/c5cccc(C(=O)O)c5)c5ccc(S(=O)(=O)O)cc45)c4ccc(S(=O)(=O)O)cc34)c(SOOO)cc2cc1S(=O)(=O)O.
What is the InChIKey of 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The InChIKey is MRYVULURBMXFJR-CUYTUSPHSA-N. The full InChI is InChI=1S/C43H29N7O21S4/c44-30-17-27-21(14-36(30)75(65,66)67)13-35(72-71-70-58)41(42(27)55)50-49-40-29-16-24(74(62,63)64)5-7-26(29)32(19-34(40)69-11-9-38(53)54)47-48-39-28-15-23(73(59,60)61)4-6-25(28)31(18-33(39)68-10-8-37(51)52)46-45-22-3-1-2-20(12-22)43(56)57/h1-7,12-19,55,58H,8,10,44H2,(H,51,52)(H,53,54)(H,56,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b46-45+,48-47+,50-49+.
What are the key properties of 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid has a molecular weight of 1108.00 g/mol, XLogP of 8.82, 18 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[[7-amino-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-3-(2-carboxyethynoxy)-6-sulfonaphthalen-1-yl]diazenyl]-3-(2-carboxyethoxy)-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135995359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).