1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate

C19H21BF4N2 — CID 162422674

IUPAC1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate
SMILESC[C@@H](c1ccccc1)n1cc[n+]([C@@H](C)c2ccccc2)c1.F[B-](F)(F)F
InChIInChI=1S/C19H21N2.BF4/c1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19;2-1(3,4)5/h3-17H,1-2H3;/q+1;-1/t16-,17-;/m0./s1
InChIKeyOCNADXKOLPPVOF-QJHJCNPRSA-N
MW364.20 g/mol
LogP5.29
Rot. Bonds4

About 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate

1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate (PubChem CID 162422674) has the molecular formula C19H21BF4N2 and a molecular weight of 364.20 g/mol. Its IUPAC name is 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate.

Molecular Properties

Compound Name1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate
PubChem CID162422674
Molecular FormulaC19H21BF4N2
Molecular Weight364.20 g/mol
Exact Mass364.17
IUPAC Name1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate
SMILESC[C@@H](c1ccccc1)n1cc[n+]([C@@H](C)c2ccccc2)c1.F[B-](F)(F)F
InChIInChI=1S/C19H21N2.BF4/c1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19;2-1(3,4)5/h3-17H,1-2H3;/q+1;-1/t16-,17-;/m0./s1
InChIKeyOCNADXKOLPPVOF-QJHJCNPRSA-N
XLogP5.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.20
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[(1S)-1-naphthalen-1-ylethyl]imidazol-1-ium chloride
CID 156599776
1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248
1-[(1S)-1-phenylpentadecyl]-3-propan-2-ylimidazol-1-ium
CID 91035347
(4S,5S)-4,5-diphenyl-1,3-bis[(1R)-1-phenylethyl]-4,5-dihydroimidazol-1-ium tetrafluoroborate
CID 134920073
4-ethyl-1-(1-phenylethyl)pyridin-1-ium bromide
CID 160870946
1-phenyl-4-[(1R)-1-phenylethyl]-1,2,4-triazol-4-ium
CID 10991701
benzhydrylbenzene hexatetrafluoroborate
CID 173334521
1,3-bis(1-phenylethyl)benzimidazol-3-ium
CID 72803194
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
1-(1-phenylethyl)pyridin-1-ium-3-carboxylic acid
CID 66602287
1,1-diphenyl-2-[(1S)-1-phenylethyl]isoindol-2-ium
CID 132566214
1-[(1S)-1-phenylethyl]imidazol-4-amine
CID 101471354

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate?
The IUPAC name of 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate (CID 162422674) is 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate.
What is the SMILES notation for 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate?
The canonical SMILES for 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate is C[C@@H](c1ccccc1)n1cc[n+]([C@@H](C)c2ccccc2)c1.F[B-](F)(F)F.
What is the InChIKey of 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate?
The InChIKey is OCNADXKOLPPVOF-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H21N2.BF4/c1-16(18-9-5-3-6-10-18)20-13-14-21(15-20)17(2)19-11-7-4-8-12-19;2-1(3,4)5/h3-17H,1-2H3;/q+1;-1/t16-,17-;/m0./s1.
What are the key properties of 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate?
1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate has a molecular weight of 364.20 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1S)-1-phenylethyl]imidazol-1-ium tetrafluoroborate is sourced from PubChem (CID 162422674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).