CID 156592425

C16H12N2NaO11S3 — CID 156592425

IUPAC—
SMILESO=S(=O)(O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na]
InChIInChI=1S/C16H12N2O11S3.Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);/b18-17+;
InChIKeyIOJJVFHIGMJTAE-ZAGWXBKKSA-N
MW527.47 g/mol
LogP2.03
Rot. Bonds5

About CID 156592425

CID 156592425 (PubChem CID 156592425) has the molecular formula C16H12N2NaO11S3 and a molecular weight of 527.47 g/mol.

Molecular Properties

Compound NameCID 156592425
PubChem CID156592425
Molecular FormulaC16H12N2NaO11S3
Molecular Weight527.47 g/mol
Exact Mass526.95
IUPAC Name—
SMILESO=S(=O)(O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na]
InChIInChI=1S/C16H12N2O11S3.Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);/b18-17+;
InChIKeyIOJJVFHIGMJTAE-ZAGWXBKKSA-N
XLogP2.03
TPSA228.29 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.47
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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 137221871
CID 137221871
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 156592425?
The IUPAC name of CID 156592425 (CID 156592425) is not available.
What is the SMILES notation for CID 156592425?
The canonical SMILES for CID 156592425 is O=S(=O)(O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na].
What is the InChIKey of CID 156592425?
The InChIKey is IOJJVFHIGMJTAE-ZAGWXBKKSA-N. The full InChI is InChI=1S/C16H12N2O11S3.Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;/h1-7,19-20H,(H,21,22,23)(H,24,25,26)(H,27,28,29);/b18-17+;.
What are the key properties of CID 156592425?
CID 156592425 has a molecular weight of 527.47 g/mol, XLogP of 2.03, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156592425 is sourced from PubChem (CID 156592425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).