2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile

C10H16N3O+ — CID 150687297

IUPAC2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile
SMILESCOCCCC[n+]1ccn(CC#N)c1
InChIInChI=1S/C10H16N3O/c1-14-9-3-2-5-12-7-8-13(10-12)6-4-11/h7-8,10H,2-3,5-6,9H2,1H3/q+1
InChIKeyJJDADHFFQLTLEO-UHFFFAOYSA-N
MW194.26 g/mol
LogP0.73
Rot. Bonds6

About 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile

2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile (PubChem CID 150687297) has the molecular formula C10H16N3O+ and a molecular weight of 194.26 g/mol. Its IUPAC name is 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile
PubChem CID150687297
Molecular FormulaC10H16N3O+
Molecular Weight194.26 g/mol
Exact Mass194.13
IUPAC Name2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile
SMILESCOCCCC[n+]1ccn(CC#N)c1
InChIInChI=1S/C10H16N3O/c1-14-9-3-2-5-12-7-8-13(10-12)6-4-11/h7-8,10H,2-3,5-6,9H2,1H3/q+1
InChIKeyJJDADHFFQLTLEO-UHFFFAOYSA-N
XLogP0.73
TPSA41.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[3-[2-[2-[2-[3-(3-cyanopropyl)imidazol-3-ium-1-yl]ethoxy]ethoxy]ethyl]imidazol-1-ium-1-yl]butanenitrile
CID 102138076
1,3-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium iodide
CID 87189348
1,3-bis(3-methoxypropyl)imidazol-1-ium;propanoate
CID 170168110
2-[3-(ethylsulfanylmethyl)imidazol-3-ium-1-yl]acetonitrile
CID 150849293
6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
CID 166450120
1,3-bis(3-methoxypropyl)imidazol-1-ium;prop-2-enoate
CID 169209881
2-(3-methylimidazol-3-ium-1-yl)acetonitrile bromide
CID 10176579
2-[2-ethyl-3-(3-methoxypropyl)imidazol-3-ium-1-yl]acetonitrile
CID 151240147
1-butyl-3-[2-[2-[2-(3-butylimidazol-3-ium-1-yl)ethoxy]ethoxy]ethyl]imidazol-1-ium
CID 91820734
1,3-bis(4-butan-2-yloxybutyl)imidazol-1-ium
CID 175946069
1,3-bis(3-pentoxypropyl)imidazol-1-ium
CID 170168188
1-ethyl-3-undecylimidazol-3-ium
CID 87807837

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile?
The IUPAC name of 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile (CID 150687297) is 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile is COCCCC[n+]1ccn(CC#N)c1.
What is the InChIKey of 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile?
The InChIKey is JJDADHFFQLTLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3O/c1-14-9-3-2-5-12-7-8-13(10-12)6-4-11/h7-8,10H,2-3,5-6,9H2,1H3/q+1.
What are the key properties of 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile?
2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile has a molecular weight of 194.26 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxybutyl)imidazol-3-ium-1-yl]acetonitrile is sourced from PubChem (CID 150687297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).