CID 137221871

C22H16N4Na3O11S3 — CID 137221871

IUPAC—
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)cc2)cc1.[Na].[Na].[Na]
InChIInChI=1S/C22H16N4O11S3.3Na/c27-18-11-17(39(32,33)34)9-12-10-19(40(35,36)37)21(22(28)20(12)18)26-25-14-3-1-13(2-4-14)23-24-15-5-7-16(8-6-15)38(29,30)31;;;/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/b24-23+,26-25+;;;
InChIKeyKDAUQSPISRCAJZ-VOSXBMHLSA-N
MW677.56 g/mol
LogP3.68
Rot. Bonds7

About CID 137221871

CID 137221871 (PubChem CID 137221871) has the molecular formula C22H16N4Na3O11S3 and a molecular weight of 677.56 g/mol.

Molecular Properties

Compound NameCID 137221871
PubChem CID137221871
Molecular FormulaC22H16N4Na3O11S3
Molecular Weight677.56 g/mol
Exact Mass676.97
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)cc2)cc1.[Na].[Na].[Na]
InChIInChI=1S/C22H16N4O11S3.3Na/c27-18-11-17(39(32,33)34)9-12-10-19(40(35,36)37)21(22(28)20(12)18)26-25-14-3-1-13(2-4-14)23-24-15-5-7-16(8-6-15)38(29,30)31;;;/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/b24-23+,26-25+;;;
InChIKeyKDAUQSPISRCAJZ-VOSXBMHLSA-N
XLogP3.68
TPSA253.01 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.56
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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

CID 156592425
CID 156592425
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
CID 171384792
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
CID 137218003
CID 137218003
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587

Frequently Asked Questions

What is the IUPAC name of CID 137221871?
The IUPAC name of CID 137221871 (CID 137221871) is not available.
What is the SMILES notation for CID 137221871?
The canonical SMILES for CID 137221871 is O=S(=O)(O)c1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(O)c4c3O)cc2)cc1.[Na].[Na].[Na].
What is the InChIKey of CID 137221871?
The InChIKey is KDAUQSPISRCAJZ-VOSXBMHLSA-N. The full InChI is InChI=1S/C22H16N4O11S3.3Na/c27-18-11-17(39(32,33)34)9-12-10-19(40(35,36)37)21(22(28)20(12)18)26-25-14-3-1-13(2-4-14)23-24-15-5-7-16(8-6-15)38(29,30)31;;;/h1-11,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37);;;/b24-23+,26-25+;;;.
What are the key properties of CID 137221871?
CID 137221871 has a molecular weight of 677.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137221871 is sourced from PubChem (CID 137221871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).