1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide

C10H20BrN3 — CID 71428959

IUPAC1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide
SMILESCC[NH+]1C=CN(C[C@@H]2CCCN2)C1.[Br-]
InChIInChI=1S/C10H19N3.BrH/c1-2-12-6-7-13(9-12)8-10-4-3-5-11-10;/h6-7,10-11H,2-5,8-9H2,1H3;1H/t10-;/m0./s1
InChIKeyZLMOVRTYRKJJNV-PPHPATTJSA-N
MW262.19 g/mol
LogP-3.61
Rot. Bonds3

About 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide

1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide (PubChem CID 71428959) has the molecular formula C10H20BrN3 and a molecular weight of 262.19 g/mol. Its IUPAC name is 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide
PubChem CID71428959
Molecular FormulaC10H20BrN3
Molecular Weight262.19 g/mol
Exact Mass261.08
IUPAC Name1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide
SMILESCC[NH+]1C=CN(C[C@@H]2CCCN2)C1.[Br-]
InChIInChI=1S/C10H19N3.BrH/c1-2-12-6-7-13(9-12)8-10-4-3-5-11-10;/h6-7,10-11H,2-5,8-9H2,1H3;1H/t10-;/m0./s1
InChIKeyZLMOVRTYRKJJNV-PPHPATTJSA-N
XLogP-3.61
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 5-3.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
The IUPAC name of 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide (CID 71428959) is 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide is CC[NH+]1C=CN(C[C@@H]2CCCN2)C1.[Br-].
What is the InChIKey of 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
The InChIKey is ZLMOVRTYRKJJNV-PPHPATTJSA-N. The full InChI is InChI=1S/C10H19N3.BrH/c1-2-12-6-7-13(9-12)8-10-4-3-5-11-10;/h6-7,10-11H,2-5,8-9H2,1H3;1H/t10-;/m0./s1.
What are the key properties of 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide has a molecular weight of 262.19 g/mol, XLogP of -3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 71428959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).