dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate

C12H10Cs2N2O4 — CID 161459803

IUPACdicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate
SMILESCn1cnc(-c2ccccc2)c1C=O.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C11H10N2O.CH2O3.2Cs/c1-13-8-12-11(10(13)7-14)9-5-3-2-4-6-9;2-1(3)4;;/h2-8H,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyWBQLHMRQHKLIEU-UHFFFAOYSA-L
MW512.03 g/mol
LogP-6.54
Rot. Bonds2

About dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate

dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate (PubChem CID 161459803) has the molecular formula C12H10Cs2N2O4 and a molecular weight of 512.03 g/mol. Its IUPAC name is dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate.

Molecular Properties

Compound Namedicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate
PubChem CID161459803
Molecular FormulaC12H10Cs2N2O4
Molecular Weight512.03 g/mol
Exact Mass511.87
IUPAC Namedicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate
SMILESCn1cnc(-c2ccccc2)c1C=O.O=C([O-])[O-].[Cs+].[Cs+]
InChIInChI=1S/C11H10N2O.CH2O3.2Cs/c1-13-8-12-11(10(13)7-14)9-5-3-2-4-6-9;2-1(3)4;;/h2-8H,1H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyWBQLHMRQHKLIEU-UHFFFAOYSA-L
XLogP-6.54
TPSA98.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 5-6.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate?
The IUPAC name of dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate (CID 161459803) is dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate.
What is the SMILES notation for dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate?
The canonical SMILES for dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate is Cn1cnc(-c2ccccc2)c1C=O.O=C([O-])[O-].[Cs+].[Cs+].
What is the InChIKey of dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate?
The InChIKey is WBQLHMRQHKLIEU-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H10N2O.CH2O3.2Cs/c1-13-8-12-11(10(13)7-14)9-5-3-2-4-6-9;2-1(3)4;;/h2-8H,1H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate?
dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate has a molecular weight of 512.03 g/mol, XLogP of -6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;3-methyl-5-phenylimidazole-4-carbaldehyde;carbonate is sourced from PubChem (CID 161459803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).