4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid

C49H48N10O26S4 — CID 136502108

IUPAC4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(C(=O)O)[nH]n(-c4ccc5c(O)c(/N=N/c6cc(OCC(O)CO)c(/N=N/c7cc(C)c(S(=O)(=O)O)cc7OC)cc6OC)c(S(=O)(=O)O)cc5c4S(=O)(=O)O)c3=O)cc2OCCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C49H48N10O26S4/c1-23-13-29(36(82-4)20-40(23)86(68,69)70)51-53-31-16-35(81-3)30(17-39(31)85-22-24(63)21-62)54-56-43-42(88(74,75)76)15-27-26(46(43)64)6-8-34(47(27)89(77,78)79)59-48(65)44(45(58-59)49(66)67)57-55-33-19-37(83-11-9-60)32(18-38(33)84-12-10-61)52-50-28-7-5-25(80-2)14-41(28)87(71,72)73/h5-8,13-20,24,58,60-64H,9-12,21-22H2,1-4H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/b52-50+,53-51+,56-54+,57-55+
InChIKeyGWGUMYVOENYMHO-CRCYRIAVSA-N
MW1321.23 g/mol
LogP6.18
Rot. Bonds27

About 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid

4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid (PubChem CID 136502108) has the molecular formula C49H48N10O26S4 and a molecular weight of 1321.23 g/mol. Its IUPAC name is 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
PubChem CID136502108
Molecular FormulaC49H48N10O26S4
Molecular Weight1321.23 g/mol
Exact Mass1320.16
IUPAC Name4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid
SMILESCOc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(C(=O)O)[nH]n(-c4ccc5c(O)c(/N=N/c6cc(OCC(O)CO)c(/N=N/c7cc(C)c(S(=O)(=O)O)cc7OC)cc6OC)c(S(=O)(=O)O)cc5c4S(=O)(=O)O)c3=O)cc2OCCO)c(S(=O)(=O)O)c1
InChIInChI=1S/C49H48N10O26S4/c1-23-13-29(36(82-4)20-40(23)86(68,69)70)51-53-31-16-35(81-3)30(17-39(31)85-22-24(63)21-62)54-56-43-42(88(74,75)76)15-27-26(46(43)64)6-8-34(47(27)89(77,78)79)59-48(65)44(45(58-59)49(66)67)57-55-33-19-37(83-11-9-60)32(18-38(33)84-12-10-61)52-50-28-7-5-25(80-2)14-41(28)87(71,72)73/h5-8,13-20,24,58,60-64H,9-12,21-22H2,1-4H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/b52-50+,53-51+,56-54+,57-55+
InChIKeyGWGUMYVOENYMHO-CRCYRIAVSA-N
XLogP6.18
TPSA547.98 Ų
H-Bond Donors11
H-Bond Acceptors30
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001321.23
LogP ≤ 56.18
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1030

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'}

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Related Compounds

4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-1-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxypyrazole-3-carboxylic acid
CID 135995270
4-[[6-[[2,5-bis(2-hydroxyethoxy)-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136649113
2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-4-[(4-nitro-2-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 136643508
1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-5-hydroxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]pyrazole-3-carboxylic acid
CID 135995264
2-[[2-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-(trioxidanylsulfanyl)naphthalen-2-yl]-5-carbamoyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 136656877
2-[6-[[4-[(2-carboxy-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-3-oxo-4-[(4-sulfophenyl)diazenyl]-1H-pyrazole-5-carboxylic acid
CID 136657704
2-[[1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]-5-hydroxy-3-methylpyrazol-4-yl]diazenyl]-5-sulfobenzoic acid
CID 135995261
1-[6-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-1-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-5-hydroxypyrazole-3-carboxylic acid
CID 136628243
6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 142007649
4-[[6-[[4-[(4-acetamido-2-sulfophenyl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 136627537
4-[[6-[[4-[[2-(dihydroxymethyl)-4-methoxyphenyl]diazenyl]-5-[(E)-2-hydroxyethenoxy]-2-(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 143054069
2-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]-4-[(2-carboxy-4-sulfophenyl)diazenyl]-3-oxo-1H-pyrazole-5-carboxylic acid
CID 137083322

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid (CID 136502108) is 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid is COc1ccc(/N=N/c2cc(OCCO)c(/N=N/c3c(C(=O)O)[nH]n(-c4ccc5c(O)c(/N=N/c6cc(OCC(O)CO)c(/N=N/c7cc(C)c(S(=O)(=O)O)cc7OC)cc6OC)c(S(=O)(=O)O)cc5c4S(=O)(=O)O)c3=O)cc2OCCO)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
The InChIKey is GWGUMYVOENYMHO-CRCYRIAVSA-N. The full InChI is InChI=1S/C49H48N10O26S4/c1-23-13-29(36(82-4)20-40(23)86(68,69)70)51-53-31-16-35(81-3)30(17-39(31)85-22-24(63)21-62)54-56-43-42(88(74,75)76)15-27-26(46(43)64)6-8-34(47(27)89(77,78)79)59-48(65)44(45(58-59)49(66)67)57-55-33-19-37(83-11-9-60)32(18-38(33)84-12-10-61)52-50-28-7-5-25(80-2)14-41(28)87(71,72)73/h5-8,13-20,24,58,60-64H,9-12,21-22H2,1-4H3,(H,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)/b52-50+,53-51+,56-54+,57-55+.
What are the key properties of 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid?
4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid has a molecular weight of 1321.23 g/mol, XLogP of 6.18, 27 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[6-[[5-(2,3-dihydroxypropoxy)-2-methoxy-4-[(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]-3-oxo-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136502108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).