1-methylimidazole-4-carbaldehyde;triphenylphosphane

C23H21N2OP — CID 91521279

IUPAC1-methylimidazole-4-carbaldehyde;triphenylphosphane
SMILESCn1cnc(C=O)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H6N2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-5(3-8)6-4-7/h1-15H;2-4H,1H3
InChIKeyZUGUQTFRPMQSCG-UHFFFAOYSA-N
MW372.41 g/mol
LogP3.68
Rot. Bonds4

About 1-methylimidazole-4-carbaldehyde;triphenylphosphane

1-methylimidazole-4-carbaldehyde;triphenylphosphane (PubChem CID 91521279) has the molecular formula C23H21N2OP and a molecular weight of 372.41 g/mol. Its IUPAC name is 1-methylimidazole-4-carbaldehyde;triphenylphosphane.

Molecular Properties

Compound Name1-methylimidazole-4-carbaldehyde;triphenylphosphane
PubChem CID91521279
Molecular FormulaC23H21N2OP
Molecular Weight372.41 g/mol
Exact Mass372.14
IUPAC Name1-methylimidazole-4-carbaldehyde;triphenylphosphane
SMILESCn1cnc(C=O)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H6N2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-5(3-8)6-4-7/h1-15H;2-4H,1H3
InChIKeyZUGUQTFRPMQSCG-UHFFFAOYSA-N
XLogP3.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylimidazole-4-carbaldehyde;triphenylphosphane?
The IUPAC name of 1-methylimidazole-4-carbaldehyde;triphenylphosphane (CID 91521279) is 1-methylimidazole-4-carbaldehyde;triphenylphosphane.
What is the SMILES notation for 1-methylimidazole-4-carbaldehyde;triphenylphosphane?
The canonical SMILES for 1-methylimidazole-4-carbaldehyde;triphenylphosphane is Cn1cnc(C=O)c1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-methylimidazole-4-carbaldehyde;triphenylphosphane?
The InChIKey is ZUGUQTFRPMQSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H6N2O/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-5(3-8)6-4-7/h1-15H;2-4H,1H3.
What are the key properties of 1-methylimidazole-4-carbaldehyde;triphenylphosphane?
1-methylimidazole-4-carbaldehyde;triphenylphosphane has a molecular weight of 372.41 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylimidazole-4-carbaldehyde;triphenylphosphane is sourced from PubChem (CID 91521279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).