3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide

C30H30N8O14S3 — CID 158120947

IUPAC3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide
SMILESC.O=S(=O)=O.[H]/N=C/ONc1cc(/N=N/c2c(C(=O)O)cc(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2O)ccc1/N=N/c1ccc(C)cc1
InChIInChI=1S/C29H26N8O11S2.CH4.O3S/c1-17-2-4-18(5-3-17)31-34-23-11-8-20(14-24(23)37-47-16-30)33-35-26-22(29(40)41)15-25(38)27(28(26)39)36-32-19-6-9-21(10-7-19)49(42,43)13-12-48-50(44,45)46;;1-4(2)3/h2-11,14-16,30,37-39H,12-13H2,1H3,(H,40,41)(H,44,45,46);1H4;/b30-16+,34-31+,35-33+,36-32+;;
InChIKeyFRPFDBXYUYLUOH-IPPOLWPLSA-N
MW822.81 g/mol
LogP6.53
Rot. Bonds15

About 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide

3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide (PubChem CID 158120947) has the molecular formula C30H30N8O14S3 and a molecular weight of 822.81 g/mol. Its IUPAC name is 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide.

Molecular Properties

Compound Name3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide
PubChem CID158120947
Molecular FormulaC30H30N8O14S3
Molecular Weight822.81 g/mol
Exact Mass822.10
IUPAC Name3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide
SMILESC.O=S(=O)=O.[H]/N=C/ONc1cc(/N=N/c2c(C(=O)O)cc(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2O)ccc1/N=N/c1ccc(C)cc1
InChIInChI=1S/C29H26N8O11S2.CH4.O3S/c1-17-2-4-18(5-3-17)31-34-23-11-8-20(14-24(23)37-47-16-30)33-35-26-22(29(40)41)15-25(38)27(28(26)39)36-32-19-6-9-21(10-7-19)49(42,43)13-12-48-50(44,45)46;;1-4(2)3/h2-11,14-16,30,37-39H,12-13H2,1H3,(H,40,41)(H,44,45,46);1H4;/b30-16+,34-31+,35-33+,36-32+;;
InChIKeyFRPFDBXYUYLUOH-IPPOLWPLSA-N
XLogP6.53
TPSA345.98 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500822.81
LogP ≤ 56.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide 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-[[3-acetamido-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009121
3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]-4-[[7-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzoic acid
CID 154602860
3,5-dihydroxy-2-[[6-hydroxy-4-[(4-methylphenyl)diazenyl]naphthalen-1-yl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 154602873
2-[[3-acetamido-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009166
4-[[3-(carbamoylamino)-4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 155009128
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741
4-[[3-(carbamoylamino)-4-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]phenyl]diazenyl]-3,5-dihydroxy-2-[(4-methylphenyl)diazenyl]benzoic acid
CID 154602872
3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
CID 170655870
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
2-[[4-(dimethylamino)phenyl]diazenyl]-4-(2-sulfooxyethylsulfonyl)benzoic acid
CID 21429677
5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 157242167
4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide?
The IUPAC name of 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide (CID 158120947) is 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide.
What is the SMILES notation for 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide?
The canonical SMILES for 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide is C.O=S(=O)=O.[H]/N=C/ONc1cc(/N=N/c2c(C(=O)O)cc(O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2O)ccc1/N=N/c1ccc(C)cc1.
What is the InChIKey of 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide?
The InChIKey is FRPFDBXYUYLUOH-IPPOLWPLSA-N. The full InChI is InChI=1S/C29H26N8O11S2.CH4.O3S/c1-17-2-4-18(5-3-17)31-34-23-11-8-20(14-24(23)37-47-16-30)33-35-26-22(29(40)41)15-25(38)27(28(26)39)36-32-19-6-9-21(10-7-19)49(42,43)13-12-48-50(44,45)46;;1-4(2)3/h2-11,14-16,30,37-39H,12-13H2,1H3,(H,40,41)(H,44,45,46);1H4;/b30-16+,34-31+,35-33+,36-32+;;.
What are the key properties of 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide?
3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide has a molecular weight of 822.81 g/mol, XLogP of 6.53, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-[[3-(methanimidoyloxyamino)-4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid;methane;sulfur trioxide is sourced from PubChem (CID 158120947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).