3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide

C16H24BrN3 — CID 87121308

IUPAC3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide
SMILESCC(CN(C)C)Cn1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C16H24N3.BrH/c1-15(11-17(2)3)12-18-9-10-19(14-18)13-16-7-5-4-6-8-16;/h4-10,14-15H,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyIIJORMJCKVPSBH-UHFFFAOYSA-M
MW338.29 g/mol
LogP-0.97
Rot. Bonds6

About 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide

3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide (PubChem CID 87121308) has the molecular formula C16H24BrN3 and a molecular weight of 338.29 g/mol. Its IUPAC name is 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide.

Molecular Properties

Compound Name3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide
PubChem CID87121308
Molecular FormulaC16H24BrN3
Molecular Weight338.29 g/mol
Exact Mass337.12
IUPAC Name3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide
SMILESCC(CN(C)C)Cn1cc[n+](Cc2ccccc2)c1.[Br-]
InChIInChI=1S/C16H24N3.BrH/c1-15(11-17(2)3)12-18-9-10-19(14-18)13-16-7-5-4-6-8-16;/h4-10,14-15H,11-13H2,1-3H3;1H/q+1;/p-1
InChIKeyIIJORMJCKVPSBH-UHFFFAOYSA-M
XLogP-0.97
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 5-0.97
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

1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-(3-methylbutoxymethyl)imidazol-1-ium
CID 125115477
1-benzyl-3-(methoxymethyl)imidazol-1-ium
CID 125115319
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-(3-benzylimidazol-3-ium-1-yl)-N,N-diethylpropan-1-amine bromide
CID 87121392
2-(3-benzylimidazol-3-ium-1-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 46914812
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
3-(3-benzylimidazol-3-ium-1-yl)propan-1-amine;3-(3-ethylimidazol-1-ium-1-yl)propan-1-amine;dibromide
CID 159249638
1-propyl-3-[[4-[(3-propylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium
CID 139081696
1-[[4-[[3-[[4-[(3-benzylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]methyl]-3-[[2-[(3-ethylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 123715886

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide?
The IUPAC name of 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide (CID 87121308) is 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide.
What is the SMILES notation for 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide?
The canonical SMILES for 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide is CC(CN(C)C)Cn1cc[n+](Cc2ccccc2)c1.[Br-].
What is the InChIKey of 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide?
The InChIKey is IIJORMJCKVPSBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H24N3.BrH/c1-15(11-17(2)3)12-18-9-10-19(14-18)13-16-7-5-4-6-8-16;/h4-10,14-15H,11-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide?
3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide has a molecular weight of 338.29 g/mol, XLogP of -0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzylimidazol-3-ium-1-yl)-N,N,2-trimethylpropan-1-amine bromide is sourced from PubChem (CID 87121308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).