3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide

C12H14BrClN2 — CID 67200118

IUPAC3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide
SMILESClc1ccc(CCC[n+]2cc[nH]c2)cc1.[Br-]
InChIInChI=1S/C12H13ClN2.BrH/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h3-7,9-10H,1-2,8H2;1H
InChIKeyJFEKRGAALZXIRA-UHFFFAOYSA-N
MW301.62 g/mol
LogP-0.41
Rot. Bonds4

About 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide

3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide (PubChem CID 67200118) has the molecular formula C12H14BrClN2 and a molecular weight of 301.62 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide
PubChem CID67200118
Molecular FormulaC12H14BrClN2
Molecular Weight301.62 g/mol
Exact Mass300.00
IUPAC Name3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide
SMILESClc1ccc(CCC[n+]2cc[nH]c2)cc1.[Br-]
InChIInChI=1S/C12H13ClN2.BrH/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h3-7,9-10H,1-2,8H2;1H
InChIKeyJFEKRGAALZXIRA-UHFFFAOYSA-N
XLogP-0.41
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.62
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide?
The IUPAC name of 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide (CID 67200118) is 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide.
What is the SMILES notation for 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide?
The canonical SMILES for 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide is Clc1ccc(CCC[n+]2cc[nH]c2)cc1.[Br-].
What is the InChIKey of 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide?
The InChIKey is JFEKRGAALZXIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2.BrH/c13-12-5-3-11(4-6-12)2-1-8-15-9-7-14-10-15;/h3-7,9-10H,1-2,8H2;1H.
What are the key properties of 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide?
3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide has a molecular weight of 301.62 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)propyl]-1H-imidazol-3-ium bromide is sourced from PubChem (CID 67200118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).