triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide

C24H41BN2O — CID 177484298

IUPACtriethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide
SMILESCC[B-](CC)(CC)c1n(-c2c(C)cc(C)cc2C)cc[n+]1CC(O)C(C)(C)C
InChIInChI=1S/C24H41BN2O/c1-10-25(11-2,12-3)23-26(17-21(28)24(7,8)9)13-14-27(23)22-19(5)15-18(4)16-20(22)6/h13-16,21,28H,10-12,17H2,1-9H3
InChIKeyXJZHAZMZEHCNAD-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.81
Rot. Bonds7

About triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide

triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide (PubChem CID 177484298) has the molecular formula C24H41BN2O and a molecular weight of 384.42 g/mol. Its IUPAC name is triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide.

Molecular Properties

Compound Nametriethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide
PubChem CID177484298
Molecular FormulaC24H41BN2O
Molecular Weight384.42 g/mol
Exact Mass384.33
IUPAC Nametriethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide
SMILESCC[B-](CC)(CC)c1n(-c2c(C)cc(C)cc2C)cc[n+]1CC(O)C(C)(C)C
InChIInChI=1S/C24H41BN2O/c1-10-25(11-2,12-3)23-26(17-21(28)24(7,8)9)13-14-27(23)22-19(5)15-18(4)16-20(22)6/h13-16,21,28H,10-12,17H2,1-9H3
InChIKeyXJZHAZMZEHCNAD-UHFFFAOYSA-N
XLogP4.81
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.81
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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Related Compounds

triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-propan-2-ylimidazol-1-ium-2-yl]boranuide
CID 177477725
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-diethoxyphosphane
CID 102453560
2-iodo-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium bromide
CID 156773599
1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843
5,6-dimethyl-1-(2,4,6-trimethylphenyl)-5,6-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 146740117
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]phosphane
CID 102349812
1-ethyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate
CID 86653211
[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]methanedithiolate;carbon monoxide;dichloromethane;rhenium
CID 139169546
trihydroxy-(2,4,6-trimethylphenyl)phosphanium
CID 67570561
ditert-butyl-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]phosphane
CID 11370929
4-[(2-methylpropan-2-yl)oxy]-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
CID 102041303
ethyl 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-4-carboxylate
CID 132511970

Frequently Asked Questions

What is the IUPAC name of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide?
The IUPAC name of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide (CID 177484298) is triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide.
What is the SMILES notation for triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide?
The canonical SMILES for triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide is CC[B-](CC)(CC)c1n(-c2c(C)cc(C)cc2C)cc[n+]1CC(O)C(C)(C)C.
What is the InChIKey of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide?
The InChIKey is XJZHAZMZEHCNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41BN2O/c1-10-25(11-2,12-3)23-26(17-21(28)24(7,8)9)13-14-27(23)22-19(5)15-18(4)16-20(22)6/h13-16,21,28H,10-12,17H2,1-9H3.
What are the key properties of triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide?
triethyl-[1-(2-hydroxy-3,3-dimethylbutyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide has a molecular weight of 384.42 g/mol, XLogP of 4.81, 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-(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]boranuide is sourced from PubChem (CID 177484298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).