1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate

C19H29BF4N2O2Se — CID 139217846

IUPAC1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCCCOCC(C[Se]c1ccccc1)OCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C19H29N2O2Se.BF4/c1-3-4-13-22-15-18(16-24-19-8-6-5-7-9-19)23-14-12-21-11-10-20(2)17-21;2-1(3,4)5/h5-11,17-18H,3-4,12-16H2,1-2H3;/q+1;-1
InChIKeyZECQBZIKKNRXBQ-UHFFFAOYSA-N
MW483.22 g/mol
LogP3.26
Rot. Bonds12

About 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate

1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate (PubChem CID 139217846) has the molecular formula C19H29BF4N2O2Se and a molecular weight of 483.22 g/mol. Its IUPAC name is 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate.

Molecular Properties

Compound Name1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate
PubChem CID139217846
Molecular FormulaC19H29BF4N2O2Se
Molecular Weight483.22 g/mol
Exact Mass484.14
IUPAC Name1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate
SMILESCCCCOCC(C[Se]c1ccccc1)OCCn1cc[n+](C)c1.F[B-](F)(F)F
InChIInChI=1S/C19H29N2O2Se.BF4/c1-3-4-13-22-15-18(16-24-19-8-6-5-7-9-19)23-14-12-21-11-10-20(2)17-21;2-1(3,4)5/h5-11,17-18H,3-4,12-16H2,1-2H3;/q+1;-1
InChIKeyZECQBZIKKNRXBQ-UHFFFAOYSA-N
XLogP3.26
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[1-(3-iodophenyl)-2-phenylselanylethoxy]ethyl]-3-methylimidazol-3-ium
CID 139217839
1-methyl-3-(2-phenylselanylethyl)imidazol-1-ium
CID 102101332
1-dodecyl-3-methylimidazol-3-ium tetrafluoroborate
CID 46226173
1-decyl-3-methylimidazol-3-ium;rhodium;tetrafluoroborate
CID 11269922
1-[[3-[(3-hexadecoxy-2-methoxypropoxy)methyl]phenyl]methyl]-3-methylimidazol-3-ium
CID 54448311
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
[1-hexadecoxy-3-(3-methylimidazol-3-ium-1-yl)propan-2-yl] acetate iodide
CID 19965800
1-butyl-3-methylimidazol-3-ium;methoxy-tris(trifluoromethyl)boranuide
CID 87164260
1-methyl-3-octylimidazol-1-ium;naphthalene;acetate
CID 161296622
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
2-carboxyphenolate;1-dodecyl-3-methylimidazol-3-ium
CID 163323136
1-[(2-methoxyphenyl)selanylmethyl]-3-methylimidazol-3-ium tetrafluoroborate
CID 53309283

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate?
The IUPAC name of 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate (CID 139217846) is 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate.
What is the SMILES notation for 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate?
The canonical SMILES for 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate is CCCCOCC(C[Se]c1ccccc1)OCCn1cc[n+](C)c1.F[B-](F)(F)F.
What is the InChIKey of 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate?
The InChIKey is ZECQBZIKKNRXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N2O2Se.BF4/c1-3-4-13-22-15-18(16-24-19-8-6-5-7-9-19)23-14-12-21-11-10-20(2)17-21;2-1(3,4)5/h5-11,17-18H,3-4,12-16H2,1-2H3;/q+1;-1.
What are the key properties of 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate?
1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate has a molecular weight of 483.22 g/mol, XLogP of 3.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-butoxy-3-phenylselanylpropan-2-yl)oxyethyl]-3-methylimidazol-3-ium tetrafluoroborate is sourced from PubChem (CID 139217846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).