methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide

C10H17BrN2O2 — CID 172695863

IUPACmethyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide
SMILESCCC[n+]1ccn(CCC(=O)OC)c1.[Br-]
InChIInChI=1S/C10H17N2O2.BrH/c1-3-5-11-7-8-12(9-11)6-4-10(13)14-2;/h7-9H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyCHTOFACCRBHNND-UHFFFAOYSA-M
MW277.16 g/mol
LogP-2.25
Rot. Bonds5

About methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide

methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide (PubChem CID 172695863) has the molecular formula C10H17BrN2O2 and a molecular weight of 277.16 g/mol. Its IUPAC name is methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide.

Molecular Properties

Compound Namemethyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide
PubChem CID172695863
Molecular FormulaC10H17BrN2O2
Molecular Weight277.16 g/mol
Exact Mass276.05
IUPAC Namemethyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide
SMILESCCC[n+]1ccn(CCC(=O)OC)c1.[Br-]
InChIInChI=1S/C10H17N2O2.BrH/c1-3-5-11-7-8-12(9-11)6-4-10(13)14-2;/h7-9H,3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyCHTOFACCRBHNND-UHFFFAOYSA-M
XLogP-2.25
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-ethylimidazol-1-ium-1-yl)propanoate
CID 102322812
1-propyl-3-[4-(3-propylimidazol-3-ium-1-yl)butyl]imidazol-1-ium
CID 118040993
1-butyl-3-propylimidazol-3-ium bromide
CID 16720567
1-propyl-3-undecylimidazol-1-ium
CID 87807956
amino 2-(3-propylimidazol-1-ium-1-yl)acetate
CID 123676796
1,3-dihexylimidazol-1-ium bromide
CID 13045373
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
2-[3-(3-dodecylimidazol-3-ium-1-yl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 89309994
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide?
The IUPAC name of methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide (CID 172695863) is methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide.
What is the SMILES notation for methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide?
The canonical SMILES for methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide is CCC[n+]1ccn(CCC(=O)OC)c1.[Br-].
What is the InChIKey of methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide?
The InChIKey is CHTOFACCRBHNND-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17N2O2.BrH/c1-3-5-11-7-8-12(9-11)6-4-10(13)14-2;/h7-9H,3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide?
methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide has a molecular weight of 277.16 g/mol, XLogP of -2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-propylimidazol-3-ium-1-yl)propanoate bromide is sourced from PubChem (CID 172695863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).