CID 170854418

C27H20K2N6O7 — CID 170854418

IUPAC—
SMILESO=C(Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[K].[K]
InChIInChI=1S/C27H20N6O7.2K/c34-23-11-9-19(13-21(23)25(36)37)32-30-17-5-1-15(2-6-17)28-27(40)29-16-3-7-18(8-4-16)31-33-20-10-12-24(35)22(14-20)26(38)39;;/h1-14,34-35H,(H,36,37)(H,38,39)(H2,28,29,40);;/b32-30+,33-31+;;
InChIKeyKJSABYKDDLBXTB-WKLYGGTQSA-N
MW618.69 g/mol
LogP6.21
Rot. Bonds8

About CID 170854418

CID 170854418 (PubChem CID 170854418) has the molecular formula C27H20K2N6O7 and a molecular weight of 618.69 g/mol.

Molecular Properties

Compound NameCID 170854418
PubChem CID170854418
Molecular FormulaC27H20K2N6O7
Molecular Weight618.69 g/mol
Exact Mass618.07
IUPAC Name—
SMILESO=C(Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[K].[K]
InChIInChI=1S/C27H20N6O7.2K/c34-23-11-9-19(13-21(23)25(36)37)32-30-17-5-1-15(2-6-17)28-27(40)29-16-3-7-18(8-4-16)31-33-20-10-12-24(35)22(14-20)26(38)39;;/h1-14,34-35H,(H,36,37)(H,38,39)(H2,28,29,40);;/b32-30+,33-31+;;
InChIKeyKJSABYKDDLBXTB-WKLYGGTQSA-N
XLogP6.21
TPSA205.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 170844913
CID 170844913
5-[[4-[2-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]ethyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 177409080
5-[[4-[(4-amino-3-methylbenzoyl)amino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 3022919
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
trisodium;5-[[4-[[4-[(1-amino-8-hydroxy-7-phenyldiazenyl-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137255453
5-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136609205
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
5-[[4-(ethenylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 4076883
5-[(3-carboxy-4-hydroxyphenyl)diazenyl]pyridine-3-carboxylic acid
CID 154698524
sodium;5-[[4-(2-carboxyethylcarbamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid;hydride
CID 173281834
1-(4-chlorophenyl)-3-(4-phenyldiazenylphenyl)urea
CID 4677729
5-[[4-(3-carboxypropanoylsulfamoyl)phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135423090

Frequently Asked Questions

What is the IUPAC name of CID 170854418?
The IUPAC name of CID 170854418 (CID 170854418) is not available.
What is the SMILES notation for CID 170854418?
The canonical SMILES for CID 170854418 is O=C(Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1)Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1.[K].[K].
What is the InChIKey of CID 170854418?
The InChIKey is KJSABYKDDLBXTB-WKLYGGTQSA-N. The full InChI is InChI=1S/C27H20N6O7.2K/c34-23-11-9-19(13-21(23)25(36)37)32-30-17-5-1-15(2-6-17)28-27(40)29-16-3-7-18(8-4-16)31-33-20-10-12-24(35)22(14-20)26(38)39;;/h1-14,34-35H,(H,36,37)(H,38,39)(H2,28,29,40);;/b32-30+,33-31+;;.
What are the key properties of CID 170854418?
CID 170854418 has a molecular weight of 618.69 g/mol, XLogP of 6.21, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170854418 is sourced from PubChem (CID 170854418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).