CID 131883437

C25H22N4NaO4S — CID 131883437

IUPAC—
SMILESCCOc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12.[Na]
InChIInChI=1S/C25H22N4O4S.Na/c1-3-33-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34(30,31)32;/h4-16H,3H2,1-2H3,(H,30,31,32);/b27-26+,29-28+;
InChIKeyZDVADQWNCHERGQ-JEXCGEKGSA-N
MW497.53 g/mol
LogP7.24
Rot. Bonds7

About CID 131883437

CID 131883437 (PubChem CID 131883437) has the molecular formula C25H22N4NaO4S and a molecular weight of 497.53 g/mol.

Molecular Properties

Compound NameCID 131883437
PubChem CID131883437
Molecular FormulaC25H22N4NaO4S
Molecular Weight497.53 g/mol
Exact Mass497.13
IUPAC Name—
SMILESCCOc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12.[Na]
InChIInChI=1S/C25H22N4O4S.Na/c1-3-33-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34(30,31)32;/h4-16H,3H2,1-2H3,(H,30,31,32);/b27-26+,29-28+;
InChIKeyZDVADQWNCHERGQ-JEXCGEKGSA-N
XLogP7.24
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.53
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2-ethoxy-5-methylphenyl)-[4-[[3-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazene
CID 59994800
5-[(2-methoxy-5-methylphenyl)diazenyl]-8-phenyldiazenylnaphthalene-2-sulfonic acid
CID 20569284
sodium 4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]phenolate
CID 102267652
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
3-[2-[4-[(4-amino-6-methylnaphthalen-1-yl)diazenyl]naphthalen-1-yl]hydrazinyl]benzenesulfonic acid
CID 88888503
CID 170841644
CID 170841644
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
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
bis(3-[(4-diazonionaphthalen-1-yl)diazenyl]benzenesulfonate);sulfuric acid
CID 170845267
3-[(2,4-diaminophenyl)diazenyl]benzenesulfonic acid
CID 20764494
8-anilino-5-[2-[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]hydrazinyl]naphthalene-1-sulfonic acid
CID 147459915

Frequently Asked Questions

What is the IUPAC name of CID 131883437?
The IUPAC name of CID 131883437 (CID 131883437) is not available.
What is the SMILES notation for CID 131883437?
The canonical SMILES for CID 131883437 is CCOc1ccc(C)cc1/N=N/c1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12.[Na].
What is the InChIKey of CID 131883437?
The InChIKey is ZDVADQWNCHERGQ-JEXCGEKGSA-N. The full InChI is InChI=1S/C25H22N4O4S.Na/c1-3-33-25-14-11-17(2)15-24(25)29-28-23-13-12-22(20-9-4-5-10-21(20)23)27-26-18-7-6-8-19(16-18)34(30,31)32;/h4-16H,3H2,1-2H3,(H,30,31,32);/b27-26+,29-28+;.
What are the key properties of CID 131883437?
CID 131883437 has a molecular weight of 497.53 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131883437 is sourced from PubChem (CID 131883437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).