sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate

C15H11N4NaO3S — CID 140612138

IUPACsodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate
SMILESNc1c(/N=N/c2ccccc2)cc(S(=O)(=O)[O-])c2ncccc12.[Na+]
InChIInChI=1S/C15H12N4O3S.Na/c16-14-11-7-4-8-17-15(11)13(23(20,21)22)9-12(14)19-18-10-5-2-1-3-6-10;/h1-9H,16H2,(H,20,21,22);/q;+1/p-1/b19-18+;
InChIKeyXQNCZRJSDJSCLO-LTRPLHCISA-M
MW350.34 g/mol
LogP0.14
Rot. Bonds3

About sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate

sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate (PubChem CID 140612138) has the molecular formula C15H11N4NaO3S and a molecular weight of 350.34 g/mol. Its IUPAC name is sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate.

Molecular Properties

Compound Namesodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate
PubChem CID140612138
Molecular FormulaC15H11N4NaO3S
Molecular Weight350.34 g/mol
Exact Mass350.04
IUPAC Namesodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate
SMILESNc1c(/N=N/c2ccccc2)cc(S(=O)(=O)[O-])c2ncccc12.[Na+]
InChIInChI=1S/C15H12N4O3S.Na/c16-14-11-7-4-8-17-15(11)13(23(20,21)22)9-12(14)19-18-10-5-2-1-3-6-10;/h1-9H,16H2,(H,20,21,22);/q;+1/p-1/b19-18+;
InChIKeyXQNCZRJSDJSCLO-LTRPLHCISA-M
XLogP0.14
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium 8-amino-7-phenyldiazenylquinoline-5-sulfonate
CID 23721425
4-amino-3-[(2-methylphenyl)diazenyl]naphthalene-1-sulfonate
CID 139208472
sodium 4-amino-3-[[6-(2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
CID 56639857
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 2750502
sodium 3-[(4-acetamidophenyl)diazenyl]-4-amino-5-hydroxy-6-phenyldiazenylnaphthalene-1-sulfonate
CID 135666601
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 139208471
(8-methylquinolin-5-yl)-phenyldiazene
CID 58482903
4-amino-3-[[4-[(E)-2-phenylethenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 102244456
8-hydroxy-5-phenyldiazenylquinoline-7-carbaldehyde
CID 135404716
disodium;3-phenyldiazenylnaphthalene-2,7-disulfonate
CID 162224475
carbon dioxide;(8-methylquinolin-5-yl)-phenyldiazene
CID 123443435
sodium 8-hydroxyquinoline-5-sulfonate
CID 23719445

Frequently Asked Questions

What is the IUPAC name of sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate?
The IUPAC name of sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate (CID 140612138) is sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate.
What is the SMILES notation for sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate?
The canonical SMILES for sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate is Nc1c(/N=N/c2ccccc2)cc(S(=O)(=O)[O-])c2ncccc12.[Na+].
What is the InChIKey of sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate?
The InChIKey is XQNCZRJSDJSCLO-LTRPLHCISA-M. The full InChI is InChI=1S/C15H12N4O3S.Na/c16-14-11-7-4-8-17-15(11)13(23(20,21)22)9-12(14)19-18-10-5-2-1-3-6-10;/h1-9H,16H2,(H,20,21,22);/q;+1/p-1/b19-18+;.
What are the key properties of sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate?
sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate has a molecular weight of 350.34 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate is sourced from PubChem (CID 140612138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).