4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide

C12H21N2OP — CID 139174505

IUPAC4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide
SMILESCc1c(C)[n+](C(C)C)cn1C(C)C.O=C=[P-]
InChIInChI=1S/C11H21N2.COP/c1-8(2)12-7-13(9(3)4)11(6)10(12)5;2-1-3/h7-9H,1-6H3;/q+1;-1
InChIKeyREKGDQKYNHQWBY-UHFFFAOYSA-N
MW240.29 g/mol
LogP3.02
Rot. Bonds2

About 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide

4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide (PubChem CID 139174505) has the molecular formula C12H21N2OP and a molecular weight of 240.29 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide.

Molecular Properties

Compound Name4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide
PubChem CID139174505
Molecular FormulaC12H21N2OP
Molecular Weight240.29 g/mol
Exact Mass240.14
IUPAC Name4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide
SMILESCc1c(C)[n+](C(C)C)cn1C(C)C.O=C=[P-]
InChIInChI=1S/C11H21N2.COP/c1-8(2)12-7-13(9(3)4)11(6)10(12)5;2-1-3/h7-9H,1-6H3;/q+1;-1
InChIKeyREKGDQKYNHQWBY-UHFFFAOYSA-N
XLogP3.02
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,4,5-Trimethyl-1H-imidazole
CID 573598
2-Fluoro-4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium
CID 155932247
1,3,4,5-Tetramethylimidazol-1-ium
CID 5252105
4,5-Dimethyl-1-propan-2-ylimidazole
CID 11988730
1,3,4,5-Tetramethylimidazolium iodide
CID 24850667
1-Ethyl trimethylimidazole
CID 24871657
1-Ethyl-3,4,5-trimethylimidazol-3-ium chloride
CID 139176859
4,5-Dimethyl-1-(2,2,2-trifluoroethyl)imidazole
CID 21806710
1,3-Diethyl-4,5-bis(trifluoromethyl)imidazol-1-ium
CID 87918507
4,5-Bis(trifluoromethyl)-1-methyl-3-ethyl-1H-imidazole-3-ium
CID 87918510
1-(2-Fluoroethyl)-4,5-dimethylimidazole
CID 115694990
4-Fluoro-5-methyl-1-propylimidazole
CID 155204937

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide?
The IUPAC name of 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide (CID 139174505) is 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide.
What is the SMILES notation for 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide?
The canonical SMILES for 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide is Cc1c(C)[n+](C(C)C)cn1C(C)C.O=C=[P-].
What is the InChIKey of 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide?
The InChIKey is REKGDQKYNHQWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N2.COP/c1-8(2)12-7-13(9(3)4)11(6)10(12)5;2-1-3/h7-9H,1-6H3;/q+1;-1.
What are the key properties of 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide?
4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide has a molecular weight of 240.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium;oxomethylidenephosphanide is sourced from PubChem (CID 139174505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).