CID 170854287

C26H20KN4NaO8S2 — CID 170854287

IUPAC—
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)O.[K].[Na]
InChIInChI=1S/C26H20N4O8S2.K.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/b2-1?,29-27+,30-28+;;
InChIKeyIDUVVITWWFKVEF-VFWSGODESA-N
MW642.69 g/mol
LogP5.83
Rot. Bonds8

About CID 170854287

CID 170854287 (PubChem CID 170854287) has the molecular formula C26H20KN4NaO8S2 and a molecular weight of 642.69 g/mol.

Molecular Properties

Compound NameCID 170854287
PubChem CID170854287
Molecular FormulaC26H20KN4NaO8S2
Molecular Weight642.69 g/mol
Exact Mass642.03
IUPAC Name—
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)O.[K].[Na]
InChIInChI=1S/C26H20N4O8S2.K.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/b2-1?,29-27+,30-28+;;
InChIKeyIDUVVITWWFKVEF-VFWSGODESA-N
XLogP5.83
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.69
LogP ≤ 55.83
H-Bond Donors ≤ 54
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170854287?
The IUPAC name of CID 170854287 (CID 170854287) is not available.
What is the SMILES notation for CID 170854287?
The canonical SMILES for CID 170854287 is O=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2)ccc1C=Cc1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)O.[K].[Na].
What is the InChIKey of CID 170854287?
The InChIKey is IDUVVITWWFKVEF-VFWSGODESA-N. The full InChI is InChI=1S/C26H20N4O8S2.K.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/b2-1?,29-27+,30-28+;;.
What are the key properties of CID 170854287?
CID 170854287 has a molecular weight of 642.69 g/mol, XLogP of 5.83, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854287 is sourced from PubChem (CID 170854287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).