2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine

C14H20F2N5+ — CID 102297975

IUPAC2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine
SMILESCc1c(C)[n+](C(C)C)c(-c2nc(F)nc(F)n2)n1C(C)C
InChIInChI=1S/C14H20F2N5/c1-7(2)20-9(5)10(6)21(8(3)4)12(20)11-17-13(15)19-14(16)18-11/h7-8H,1-6H3/q+1
InChIKeyJJPPHBKJRYEYJW-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.68
Rot. Bonds3

About 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine

2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine (PubChem CID 102297975) has the molecular formula C14H20F2N5+ and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine.

Molecular Properties

Compound Name2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine
PubChem CID102297975
Molecular FormulaC14H20F2N5+
Molecular Weight296.35 g/mol
Exact Mass296.17
IUPAC Name2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine
SMILESCc1c(C)[n+](C(C)C)c(-c2nc(F)nc(F)n2)n1C(C)C
InChIInChI=1S/C14H20F2N5/c1-7(2)20-9(5)10(6)21(8(3)4)12(20)11-17-13(15)19-14(16)18-11/h7-8H,1-6H3/q+1
InChIKeyJJPPHBKJRYEYJW-UHFFFAOYSA-N
XLogP2.68
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine?
The IUPAC name of 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine (CID 102297975) is 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine.
What is the SMILES notation for 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine?
The canonical SMILES for 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine is Cc1c(C)[n+](C(C)C)c(-c2nc(F)nc(F)n2)n1C(C)C.
What is the InChIKey of 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine?
The InChIKey is JJPPHBKJRYEYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N5/c1-7(2)20-9(5)10(6)21(8(3)4)12(20)11-17-13(15)19-14(16)18-11/h7-8H,1-6H3/q+1.
What are the key properties of 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine?
2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine has a molecular weight of 296.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-1-ium-2-yl]-4,6-difluoro-1,3,5-triazine is sourced from PubChem (CID 102297975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).