6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide

C10H17BrN2O2 — CID 12964860

IUPAC6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide
SMILESC[n+]1ccn(CCCCCC(=O)O)c1.[Br-]
InChIInChI=1S/C10H16N2O2.BrH/c1-11-7-8-12(9-11)6-4-2-3-5-10(13)14;/h7-9H,2-6H2,1H3;1H
InChIKeyGGGSPVDMIDHRAH-UHFFFAOYSA-N
MW277.16 g/mol
LogP-2.04
Rot. Bonds6

About 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide

6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide (PubChem CID 12964860) has the molecular formula C10H17BrN2O2 and a molecular weight of 277.16 g/mol. Its IUPAC name is 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide.

Molecular Properties

Compound Name6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide
PubChem CID12964860
Molecular FormulaC10H17BrN2O2
Molecular Weight277.16 g/mol
Exact Mass276.05
IUPAC Name6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide
SMILESC[n+]1ccn(CCCCCC(=O)O)c1.[Br-]
InChIInChI=1S/C10H16N2O2.BrH/c1-11-7-8-12(9-11)6-4-2-3-5-10(13)14;/h7-9H,2-6H2,1H3;1H
InChIKeyGGGSPVDMIDHRAH-UHFFFAOYSA-N
XLogP-2.04
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-1-butanoic acid
CID 3055390
1H-Imidazole-1-octanoic acid
CID 125737
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CID 12870425
3-(1H-imidazol-1-yl)butanoic acid
CID 3101198
5-(1H-Imidazol-1-yl)pentanoic acid hydrochloride
CID 45259324
5-(1H-imidazol-1-yl)pentanoic acid
CID 12803313
5-[1-Imidazol-1-ylmethyl-hept-(E)-ylideneaminooxy]-pentanoic acid
CID 10018213
5-[1-Imidazol-1-ylmethyl-hept-(Z)-ylideneaminooxy]-pentanoic acid
CID 10448061
8-Imidazol-1-yl-2-methyloctanoic acid;hydrochloride
CID 12870427
1-(7-Carboxy-7-hydroxyheptyl)imidazole hydrochloride
CID 12870431
8-Imidazol-1-yl-2,2-dimethyloctanoic acid;hydrochloride
CID 12870455
8-Imidazol-1-yloct-2-ynoic acid;hydrochloride
CID 12870461

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide?
The IUPAC name of 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide (CID 12964860) is 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide.
What is the SMILES notation for 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide?
The canonical SMILES for 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide is C[n+]1ccn(CCCCCC(=O)O)c1.[Br-].
What is the InChIKey of 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide?
The InChIKey is GGGSPVDMIDHRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2.BrH/c1-11-7-8-12(9-11)6-4-2-3-5-10(13)14;/h7-9H,2-6H2,1H3;1H.
What are the key properties of 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide?
6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide has a molecular weight of 277.16 g/mol, XLogP of -2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylimidazol-3-ium-1-yl)hexanoic acid bromide is sourced from PubChem (CID 12964860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).