1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide

C19H31IN2 — CID 25195332

IUPAC1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide
SMILESCCCC[N+]1=CN(c2c(C(C)C)cccc2C(C)C)CC1.[I-]
InChIInChI=1S/C19H31N2.HI/c1-6-7-11-20-12-13-21(14-20)19-17(15(2)3)9-8-10-18(19)16(4)5;/h8-10,14-16H,6-7,11-13H2,1-5H3;1H/q+1;/p-1
InChIKeyFWBXKUUORANRBK-UHFFFAOYSA-M
MW414.38 g/mol
LogP1.60
Rot. Bonds6

About 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide

1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide (PubChem CID 25195332) has the molecular formula C19H31IN2 and a molecular weight of 414.38 g/mol. Its IUPAC name is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide.

Molecular Properties

Compound Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide
PubChem CID25195332
Molecular FormulaC19H31IN2
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Name1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide
SMILESCCCC[N+]1=CN(c2c(C(C)C)cccc2C(C)C)CC1.[I-]
InChIInChI=1S/C19H31N2.HI/c1-6-7-11-20-12-13-21(14-20)19-17(15(2)3)9-8-10-18(19)16(4)5;/h8-10,14-16H,6-7,11-13H2,1-5H3;1H/q+1;/p-1
InChIKeyFWBXKUUORANRBK-UHFFFAOYSA-M
XLogP1.60
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
CID 71469337
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;1-iodopropane
CID 159145853
(2S)-2-[3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium-1-yl]-3-phenylpropan-1-ol
CID 102348192
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-ethylimidazolidine
CID 129027447
2-butyl-1-propan-2-yl-3-propylbenzene
CID 173336292
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-propoxyimidazolidine
CID 67326612
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazole
CID 59439597
1,3-bis[2,6-di(propan-2-yl)phenyl]-1,3,2-diazaborolidine
CID 102596424
1-[2,6-di(propan-2-yl)phenyl]piperidine
CID 10634131
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidine-2-selone
CID 102228013
CID 71560960
CID 71560960

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide?
The IUPAC name of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide (CID 25195332) is 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide.
What is the SMILES notation for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide?
The canonical SMILES for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide is CCCC[N+]1=CN(c2c(C(C)C)cccc2C(C)C)CC1.[I-].
What is the InChIKey of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide?
The InChIKey is FWBXKUUORANRBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H31N2.HI/c1-6-7-11-20-12-13-21(14-20)19-17(15(2)3)9-8-10-18(19)16(4)5;/h8-10,14-16H,6-7,11-13H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide?
1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide has a molecular weight of 414.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium iodide is sourced from PubChem (CID 25195332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).