2-methyl-1-propan-2-yl-1H-imidazol-1-ium

C7H13N2+ — CID 167312431

IUPAC2-methyl-1-propan-2-yl-1H-imidazol-1-ium
SMILESCC1=NC=C[NH+]1C(C)C
InChIInChI=1S/C7H12N2/c1-6(2)9-5-4-8-7(9)3/h4-6H,1-3H3/p+1
InChIKeyGDRRCHJTUJBMQA-UHFFFAOYSA-O
MW125.19 g/mol
LogP0.18
Rot. Bonds1

About 2-methyl-1-propan-2-yl-1H-imidazol-1-ium

2-methyl-1-propan-2-yl-1H-imidazol-1-ium (PubChem CID 167312431) has the molecular formula C7H13N2+ and a molecular weight of 125.19 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-1H-imidazol-1-ium.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-1H-imidazol-1-ium
PubChem CID167312431
Molecular FormulaC7H13N2+
Molecular Weight125.19 g/mol
Exact Mass125.11
IUPAC Name2-methyl-1-propan-2-yl-1H-imidazol-1-ium
SMILESCC1=NC=C[NH+]1C(C)C
InChIInChI=1S/C7H12N2/c1-6(2)9-5-4-8-7(9)3/h4-6H,1-3H3/p+1
InChIKeyGDRRCHJTUJBMQA-UHFFFAOYSA-O
XLogP0.18
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.19
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-1H-imidazol-1-ium?
The IUPAC name of 2-methyl-1-propan-2-yl-1H-imidazol-1-ium (CID 167312431) is 2-methyl-1-propan-2-yl-1H-imidazol-1-ium.
What is the SMILES notation for 2-methyl-1-propan-2-yl-1H-imidazol-1-ium?
The canonical SMILES for 2-methyl-1-propan-2-yl-1H-imidazol-1-ium is CC1=NC=C[NH+]1C(C)C.
What is the InChIKey of 2-methyl-1-propan-2-yl-1H-imidazol-1-ium?
The InChIKey is GDRRCHJTUJBMQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H12N2/c1-6(2)9-5-4-8-7(9)3/h4-6H,1-3H3/p+1.
What are the key properties of 2-methyl-1-propan-2-yl-1H-imidazol-1-ium?
2-methyl-1-propan-2-yl-1H-imidazol-1-ium has a molecular weight of 125.19 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-1H-imidazol-1-ium is sourced from PubChem (CID 167312431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).