1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride

C21H29ClN2O2 — CID 161370325

IUPAC1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride
SMILESCc1cc(C)c(O)c(C)c1.Cc1cc(C)c(O)c(C)c1.[Cl-].c1c[nH+]c[nH]1
InChIInChI=1S/2C9H12O.C3H4N2.ClH/c2*1-6-4-7(2)9(10)8(3)5-6;1-2-5-3-4-1;/h2*4-5,10H,1-3H3;1-3H,(H,4,5);1H
InChIKeyOLFBFYUQLQZKDN-UHFFFAOYSA-N
MW376.93 g/mol
LogP1.47
Rot. Bonds

About 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride

1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride (PubChem CID 161370325) has the molecular formula C21H29ClN2O2 and a molecular weight of 376.93 g/mol. Its IUPAC name is 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride.

Molecular Properties

Compound Name1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride
PubChem CID161370325
Molecular FormulaC21H29ClN2O2
Molecular Weight376.93 g/mol
Exact Mass376.19
IUPAC Name1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride
SMILESCc1cc(C)c(O)c(C)c1.Cc1cc(C)c(O)c(C)c1.[Cl-].c1c[nH+]c[nH]1
InChIInChI=1S/2C9H12O.C3H4N2.ClH/c2*1-6-4-7(2)9(10)8(3)5-6;1-2-5-3-4-1;/h2*4-5,10H,1-3H3;1-3H,(H,4,5);1H
InChIKeyOLFBFYUQLQZKDN-UHFFFAOYSA-N
XLogP1.47
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.93
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride?
The IUPAC name of 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride (CID 161370325) is 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride.
What is the SMILES notation for 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride?
The canonical SMILES for 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride is Cc1cc(C)c(O)c(C)c1.Cc1cc(C)c(O)c(C)c1.[Cl-].c1c[nH+]c[nH]1.
What is the InChIKey of 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride?
The InChIKey is OLFBFYUQLQZKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12O.C3H4N2.ClH/c2*1-6-4-7(2)9(10)8(3)5-6;1-2-5-3-4-1;/h2*4-5,10H,1-3H3;1-3H,(H,4,5);1H.
What are the key properties of 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride?
1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride has a molecular weight of 376.93 g/mol, XLogP of 1.47, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-3-ium;bis(2,4,6-trimethylphenol);chloride is sourced from PubChem (CID 161370325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).