tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)

C33H52N14 — CID 67777592

IUPACtetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)
SMILESCCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/4C6H10N2.3C3H4N2/c4*1-3-6-7-4-5(2)8-6;3*1-2-5-3-4-1/h4*4H,3H2,1-2H3,(H,7,8);3*1-3H,(H,4,5)
InChIKeyXPQKHBVYHSPLFA-UHFFFAOYSA-N
MW644.88 g/mol
LogP6.35
Rot. Bonds4

About tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)

tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole) (PubChem CID 67777592) has the molecular formula C33H52N14 and a molecular weight of 644.88 g/mol. Its IUPAC name is tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole).

Molecular Properties

Compound Nametetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)
PubChem CID67777592
Molecular FormulaC33H52N14
Molecular Weight644.88 g/mol
Exact Mass644.45
IUPAC Nametetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)
SMILESCCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/4C6H10N2.3C3H4N2/c4*1-3-6-7-4-5(2)8-6;3*1-2-5-3-4-1/h4*4H,3H2,1-2H3,(H,7,8);3*1-3H,(H,4,5)
InChIKeyXPQKHBVYHSPLFA-UHFFFAOYSA-N
XLogP6.35
TPSA200.76 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.88
LogP ≤ 56.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)?
The IUPAC name of tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole) (CID 67777592) is tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole).
What is the SMILES notation for tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)?
The canonical SMILES for tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole) is CCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.CCc1ncc(C)[nH]1.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)?
The InChIKey is XPQKHBVYHSPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C6H10N2.3C3H4N2/c4*1-3-6-7-4-5(2)8-6;3*1-2-5-3-4-1/h4*4H,3H2,1-2H3,(H,7,8);3*1-3H,(H,4,5).
What are the key properties of tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole)?
tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole) has a molecular weight of 644.88 g/mol, XLogP of 6.35, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-ethyl-5-methyl-1H-imidazole);tris(1H-imidazole) is sourced from PubChem (CID 67777592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).