triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide

C18H37BN2O — CID 177477725

IUPACtriethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide
SMILESCC[B-](CC)(CC)c1n(C(C)C)cc[n+]1CC(O)C(C)(C)C
InChIInChI=1S/C18H37BN2O/c1-9-19(10-2,11-3)17-20(12-13-21(17)15(4)5)14-16(22)18(6,7)8/h12-13,15-16,22H,9-11,14H2,1-8H3
InChIKeyQTBOCHNHSZWAIT-UHFFFAOYSA-N
MW308.32 g/mol
LogP3.48
Rot. Bonds7

About triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide

triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide (PubChem CID 177477725) has the molecular formula C18H37BN2O and a molecular weight of 308.32 g/mol. Its IUPAC name is triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide.

Molecular Properties

Compound Nametriethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide
PubChem CID177477725
Molecular FormulaC18H37BN2O
Molecular Weight308.32 g/mol
Exact Mass308.30
IUPAC Nametriethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide
SMILESCC[B-](CC)(CC)c1n(C(C)C)cc[n+]1CC(O)C(C)(C)C
InChIInChI=1S/C18H37BN2O/c1-9-19(10-2,11-3)17-20(12-13-21(17)15(4)5)14-16(22)18(6,7)8/h12-13,15-16,22H,9-11,14H2,1-8H3
InChIKeyQTBOCHNHSZWAIT-UHFFFAOYSA-N
XLogP3.48
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide?
The IUPAC name of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide (CID 177477725) is triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide.
What is the SMILES notation for triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide?
The canonical SMILES for triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide is CC[B-](CC)(CC)c1n(C(C)C)cc[n+]1CC(O)C(C)(C)C.
What is the InChIKey of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide?
The InChIKey is QTBOCHNHSZWAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37BN2O/c1-9-19(10-2,11-3)17-20(12-13-21(17)15(4)5)14-16(22)18(6,7)8/h12-13,15-16,22H,9-11,14H2,1-8H3.
What are the key properties of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide?
triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide has a molecular weight of 308.32 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide is sourced from PubChem (CID 177477725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).