SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)

C21H19Cl2N3NaO3S — CID 126959941

IUPAC—
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)O)cc2Cl)cc1.[Na]
InChIInChI=1S/C21H19Cl2N3O3S.Na/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(13-18(20)22)30(27,28)29;/h3-13H,2,14H2,1H3,(H,27,28,29);/b25-24+;
InChIKeyPUOQJTHMUKCLNF-QREUMGABSA-N
MW487.36 g/mol
LogP6.30
Rot. Bonds7

About SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)

SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50) (PubChem CID 126959941) has the molecular formula C21H19Cl2N3NaO3S and a molecular weight of 487.36 g/mol.

Molecular Properties

Compound NameSODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)
PubChem CID126959941
Molecular FormulaC21H19Cl2N3NaO3S
Molecular Weight487.36 g/mol
Exact Mass486.04
IUPAC Name—
SMILESCCN(Cc1ccccc1)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)O)cc2Cl)cc1.[Na]
InChIInChI=1S/C21H19Cl2N3O3S.Na/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(13-18(20)22)30(27,28)29;/h3-13H,2,14H2,1H3,(H,27,28,29);/b25-24+;
InChIKeyPUOQJTHMUKCLNF-QREUMGABSA-N
XLogP6.30
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50) with MolForge

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Related Compounds

4-[[4-[benzyl(ethyl)amino]phenyl]diazenyl]-2,5-dichlorobenzenesulfinate
CID 176786518
3-chloro-4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonyl fluoride
CID 101349793
3-[benzyl(ethyl)amino]-5-methylbenzenesulfonic acid
CID 101317585
1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831949
5-(diethylamino)-2-(pyridin-4-yldiazenyl)benzenesulfonic acid
CID 11739136
4-[[2-amino-4-(diethylamino)phenyl]diazenyl]-2,5-dichlorobenzenesulfonate
CID 23260744
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
2-[[4-(diethylamino)phenyl]diazenyl]benzoic acid iodide
CID 20831759
3-chloro-4-[[4-(3-phenylpropylamino)phenyl]diazenyl]benzenesulfonic acid
CID 53470585
[4-[[4-[benzyl(ethyl)amino]phenyl]-(2,6-dichlorophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[(3-sulfophenyl)methyl]azanium
CID 162019847
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
disodium;2-[bis[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]methyl]benzenesulfonic acid;hydride
CID 173040566

Frequently Asked Questions

What is the IUPAC name of SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)?
The IUPAC name of SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50) (CID 126959941) is not available.
What is the SMILES notation for SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)?
The canonical SMILES for SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50) is CCN(Cc1ccccc1)c1ccc(/N=N/c2cc(Cl)c(S(=O)(=O)O)cc2Cl)cc1.[Na].
What is the InChIKey of SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)?
The InChIKey is PUOQJTHMUKCLNF-QREUMGABSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S.Na/c1-2-26(14-15-6-4-3-5-7-15)17-10-8-16(9-11-17)24-25-20-12-19(23)21(13-18(20)22)30(27,28)29;/h3-13H,2,14H2,1H3,(H,27,28,29);/b25-24+;.
What are the key properties of SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50)?
SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50) has a molecular weight of 487.36 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for SODIUM 4-(4-(BENZYL-ET-AMINO)-PH-AZO)-2,5-DI-CL-BENZENESULFONATE(ACID ORANGE 50) is sourced from PubChem (CID 126959941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).