3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide

C8H15BrN2O — CID 140598053

IUPAC3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide
SMILESCC[NH+]1C=CN=C1CCCO.[Br-]
InChIInChI=1S/C8H14N2O.BrH/c1-2-10-6-5-9-8(10)4-3-7-11;/h5-6,11H,2-4,7H2,1H3;1H
InChIKeyDBNZPPWHEXVDRI-UHFFFAOYSA-N
MW235.12 g/mol
LogP-3.45
Rot. Bonds4

About 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide

3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide (PubChem CID 140598053) has the molecular formula C8H15BrN2O and a molecular weight of 235.12 g/mol. Its IUPAC name is 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide.

Molecular Properties

Compound Name3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide
PubChem CID140598053
Molecular FormulaC8H15BrN2O
Molecular Weight235.12 g/mol
Exact Mass234.04
IUPAC Name3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide
SMILESCC[NH+]1C=CN=C1CCCO.[Br-]
InChIInChI=1S/C8H14N2O.BrH/c1-2-10-6-5-9-8(10)4-3-7-11;/h5-6,11H,2-4,7H2,1H3;1H
InChIKeyDBNZPPWHEXVDRI-UHFFFAOYSA-N
XLogP-3.45
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 5-3.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide?
The IUPAC name of 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide (CID 140598053) is 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide.
What is the SMILES notation for 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide?
The canonical SMILES for 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide is CC[NH+]1C=CN=C1CCCO.[Br-].
What is the InChIKey of 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide?
The InChIKey is DBNZPPWHEXVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.BrH/c1-2-10-6-5-9-8(10)4-3-7-11;/h5-6,11H,2-4,7H2,1H3;1H.
What are the key properties of 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide?
3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide has a molecular weight of 235.12 g/mol, XLogP of -3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide is sourced from PubChem (CID 140598053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).