CID 173286229

C17H25AlMgN3O9SSi — CID 173286229

IUPAC—
SMILESNC(CO)(CO)CO.O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1.O=[Si](O)O.[Al].[H-].[H-].[Mg+2]
InChIInChI=1S/C13H10N2O3S.C4H11NO3.Al.Mg.H2O3Si.2H/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;5-4(1-6,2-7)3-8;;;1-4(2)3;;/h1-8H,(H,14,15)(H,16,17,18);6-8H,1-3,5H2;;;1-2H;;/q;;;+2;;2*-1
InChIKeyZNKWEXFFHPPPEP-UHFFFAOYSA-N
MW526.84 g/mol
LogP-2.01
Rot. Bonds5

About CID 173286229

CID 173286229 (PubChem CID 173286229) has the molecular formula C17H25AlMgN3O9SSi and a molecular weight of 526.84 g/mol.

Molecular Properties

Compound NameCID 173286229
PubChem CID173286229
Molecular FormulaC17H25AlMgN3O9SSi
Molecular Weight526.84 g/mol
Exact Mass526.07
IUPAC Name—
SMILESNC(CO)(CO)CO.O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1.O=[Si](O)O.[Al].[H-].[H-].[Mg+2]
InChIInChI=1S/C13H10N2O3S.C4H11NO3.Al.Mg.H2O3Si.2H/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;5-4(1-6,2-7)3-8;;;1-4(2)3;;/h1-8H,(H,14,15)(H,16,17,18);6-8H,1-3,5H2;;;1-2H;;/q;;;+2;;2*-1
InChIKeyZNKWEXFFHPPPEP-UHFFFAOYSA-N
XLogP-2.01
TPSA227.29 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.84
LogP ≤ 5-2.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;ethane;2-[4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 145332196
2-phenyl-6-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1H-benzimidazole
CID 101498548
cyclohexa-2,4-dien-1-one;2-phenyl-3H-benzimidazole-5-sulfonic acid
CID 87359736
N-(2-hydroxyethyl)-2-phenyl-3H-benzimidazole-5-sulfonamide
CID 176561332
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
sulfino 2-phenyl-3H-benzimidazole-5-sulfonate
CID 137408588
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-phenyl-N,N-dipropyl-3H-benzimidazole-5-sulfonamide
CID 15995775
2-(hydroxymethyl)-3H-benzimidazole-5-sulfonic acid chloride
CID 43829262
4-[[4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexanecarbonyl]oxymethyl]benzoic acid
CID 90216818
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873

Frequently Asked Questions

What is the IUPAC name of CID 173286229?
The IUPAC name of CID 173286229 (CID 173286229) is not available.
What is the SMILES notation for CID 173286229?
The canonical SMILES for CID 173286229 is NC(CO)(CO)CO.O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1.O=[Si](O)O.[Al].[H-].[H-].[Mg+2].
What is the InChIKey of CID 173286229?
The InChIKey is ZNKWEXFFHPPPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S.C4H11NO3.Al.Mg.H2O3Si.2H/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;5-4(1-6,2-7)3-8;;;1-4(2)3;;/h1-8H,(H,14,15)(H,16,17,18);6-8H,1-3,5H2;;;1-2H;;/q;;;+2;;2*-1.
What are the key properties of CID 173286229?
CID 173286229 has a molecular weight of 526.84 g/mol, XLogP of -2.01, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173286229 is sourced from PubChem (CID 173286229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).