1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide

C17H26BrN3 — CID 87121392

IUPAC1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide
SMILESCCC(N(CC)CC)n1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C17H26N3.BrH/c1-4-17(19(5-2)6-3)20-13-12-18(15-20)14-16-10-8-7-9-11-16;/h7-13,15,17H,4-6,14H2,1-3H3;1H/q+1;/p-1
InChIKeyHOPCYFGJPCQQHU-UHFFFAOYSA-M
MW352.32 g/mol
LogP0.08
Rot. Bonds7

About 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide

1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide (PubChem CID 87121392) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide.

Molecular Properties

Compound Name1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide
PubChem CID87121392
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide
SMILESCCC(N(CC)CC)n1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C17H26N3.BrH/c1-4-17(19(5-2)6-3)20-13-12-18(15-20)14-16-10-8-7-9-11-16;/h7-13,15,17H,4-6,14H2,1-3H3;1H/q+1;/p-1
InChIKeyHOPCYFGJPCQQHU-UHFFFAOYSA-M
XLogP0.08
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide
CID 87121308
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-3-(methoxymethyl)imidazol-1-ium
CID 125115319
1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
CID 125115477
1-[1-benzofuran-2-yl(phenyl)methyl]-3-benzylimidazol-3-ium
CID 71509307
1-(2,3-diphenylpropyl)-3-propan-2-ylimidazol-1-ium
CID 87815743
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-[[2-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
CID 102459446
1-benzylpyridin-1-ium;ethane
CID 90840399
1-[[4-(3-benzylimidazol-3-ium-1-yl)phenyl]-(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole
CID 102114467

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide?
The IUPAC name of 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide (CID 87121392) is 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide.
What is the SMILES notation for 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide?
The canonical SMILES for 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide is CCC(N(CC)CC)n1cc[n+](Cc2ccccc2)c1.[Br-].
What is the InChIKey of 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide?
The InChIKey is HOPCYFGJPCQQHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26N3.BrH/c1-4-17(19(5-2)6-3)20-13-12-18(15-20)14-16-10-8-7-9-11-16;/h7-13,15,17H,4-6,14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide?
1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide has a molecular weight of 352.32 g/mol, XLogP of 0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide is sourced from PubChem (CID 87121392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).