4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate

C38H35N8O16S3- — CID 136612688

IUPAC4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate
SMILESCOc1cc(S(=O)[O-])c(OC)cc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/C4C(=O)N(c5ccc(S(=O)(=O)O)cc5)N=C4C)ccc3c2O)cc1OCCO
InChIInChI=1S/C38H36N8O16S3/c1-20-35(38(50)46(45-20)23-5-7-24(8-6-23)64(53,54)55)43-39-22-4-9-25-21(14-22)15-34(65(56,57)58)36(37(25)49)44-42-28-17-30(61-12-10-47)27(16-31(28)62-13-11-48)41-40-26-18-32(60-3)33(63(51)52)19-29(26)59-2/h4-9,14-19,35,47-49H,10-13H2,1-3H3,(H,51,52)(H,53,54,55)(H,56,57,58)/p-1/b41-40+,43-39+,44-42+
InChIKeyAWPUCBKNZBKFCB-BPZQIHDBSA-M
MW955.94 g/mol
LogP5.74
Rot. Bonds18

About 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate

4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate (PubChem CID 136612688) has the molecular formula C38H35N8O16S3- and a molecular weight of 955.94 g/mol. Its IUPAC name is 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate.

Molecular Properties

Compound Name4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate
PubChem CID136612688
Molecular FormulaC38H35N8O16S3-
Molecular Weight955.94 g/mol
Exact Mass955.13
IUPAC Name4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate
SMILESCOc1cc(S(=O)[O-])c(OC)cc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/C4C(=O)N(c5ccc(S(=O)(=O)O)cc5)N=C4C)ccc3c2O)cc1OCCO
InChIInChI=1S/C38H36N8O16S3/c1-20-35(38(50)46(45-20)23-5-7-24(8-6-23)64(53,54)55)43-39-22-4-9-25-21(14-22)15-34(65(56,57)58)36(37(25)49)44-42-28-17-30(61-12-10-47)27(16-31(28)62-13-11-48)41-40-26-18-32(60-3)33(63(51)52)19-29(26)59-2/h4-9,14-19,35,47-49H,10-13H2,1-3H3,(H,51,52)(H,53,54,55)(H,56,57,58)/p-1/b41-40+,43-39+,44-42+
InChIKeyAWPUCBKNZBKFCB-BPZQIHDBSA-M
XLogP5.74
TPSA353.31 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.94
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[7-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-6-hydroxy-8-sulfo-3H-benzo[e]benzimidazol-2-yl]phenyl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 135982242
4-[(4S)-4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 98048628
copper;4-[[8-hydroxy-7-[[2-hydroxy-4-[2-[2-[5-hydroxy-4-[[1-hydroxy-3-methyl-7-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]diazenyl]naphthalen-2-yl]diazenyl]-2-methoxyphenyl]sulfonylethoxy]ethylsulfonyl]-5-methoxyphenyl]diazenyl]-6-methylnaphthalen-2-yl]diazenyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 21026774
4-[3-carbamoyl-4-[[5-hydroxy-6-[[4-[(8-hydroxynaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalen-2-yl]diazenyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid;tris(sulfur trioxide)
CID 158086889
2-[[6-[4-[[6-[[4-[(2,5-dimethyl-4-sulfophenyl)diazenyl]-2,5-bis(2-hydroxyethoxy)phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-3-methylpyrazol-1-yl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-sulfobenzoic acid
CID 135995272
potassium;sodium;4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 121232450
7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137230759
4-methyl-2-[5-methyl-4-[[(4S)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-2-sulfophenyl]-5-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
CID 124635902
4-[[6-[[5-acetamido-4-[(8-hydroxy-4,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxyphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid;4-[[6-[[2,5-diethoxy-4-[(8-hydroxy-4,6-disulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid;4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-2,5-dimethoxyphenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid;4-[2-[5-hydroxy-6-[2-[4-[2-(8-hydroxy-4,6-disulfonaphthalen-1-yl)hydrazinyl]-5-methyl-2-(3-sulfopropoxy)phenyl]hydrazinyl]-7-sulfonaphthalen-2-yl]hydrazinyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 158814237
4-[[7-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid
CID 136606797
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
disodium;4-[4-[[4-methoxy-3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate
CID 21125262

Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate?
The IUPAC name of 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate (CID 136612688) is 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate.
What is the SMILES notation for 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate?
The canonical SMILES for 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate is COc1cc(S(=O)[O-])c(OC)cc1/N=N/c1cc(OCCO)c(/N=N/c2c(S(=O)(=O)O)cc3cc(/N=N/C4C(=O)N(c5ccc(S(=O)(=O)O)cc5)N=C4C)ccc3c2O)cc1OCCO.
What is the InChIKey of 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate?
The InChIKey is AWPUCBKNZBKFCB-BPZQIHDBSA-M. The full InChI is InChI=1S/C38H36N8O16S3/c1-20-35(38(50)46(45-20)23-5-7-24(8-6-23)64(53,54)55)43-39-22-4-9-25-21(14-22)15-34(65(56,57)58)36(37(25)49)44-42-28-17-30(61-12-10-47)27(16-31(28)62-13-11-48)41-40-26-18-32(60-3)33(63(51)52)19-29(26)59-2/h4-9,14-19,35,47-49H,10-13H2,1-3H3,(H,51,52)(H,53,54,55)(H,56,57,58)/p-1/b41-40+,43-39+,44-42+.
What are the key properties of 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate?
4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate has a molecular weight of 955.94 g/mol, XLogP of 5.74, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-6-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxybenzenesulfinate is sourced from PubChem (CID 136612688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).