triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide

C30H39BN2O — CID 177487981

IUPACtriethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide
SMILESCC[B-](CC)(CC)C1=[N+](CC(=O)c2cccc3ccccc23)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C30H39BN2O/c1-7-31(8-2,9-3)30-32(17-18-33(30)29-23(5)19-22(4)20-24(29)6)21-28(34)27-16-12-14-25-13-10-11-15-26(25)27/h10-16,19-20H,7-9,17-18,21H2,1-6H3
InChIKeyMMMOLDJALNGLHJ-UHFFFAOYSA-N
MW454.47 g/mol
LogP6.93
Rot. Bonds8

About triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide

triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide (PubChem CID 177487981) has the molecular formula C30H39BN2O and a molecular weight of 454.47 g/mol. Its IUPAC name is triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide.

Molecular Properties

Compound Nametriethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide
PubChem CID177487981
Molecular FormulaC30H39BN2O
Molecular Weight454.47 g/mol
Exact Mass454.32
IUPAC Nametriethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide
SMILESCC[B-](CC)(CC)C1=[N+](CC(=O)c2cccc3ccccc23)CCN1c1c(C)cc(C)cc1C
InChIInChI=1S/C30H39BN2O/c1-7-31(8-2,9-3)30-32(17-18-33(30)29-23(5)19-22(4)20-24(29)6)21-28(34)27-16-12-14-25-13-10-11-15-26(25)27/h10-16,19-20H,7-9,17-18,21H2,1-6H3
InChIKeyMMMOLDJALNGLHJ-UHFFFAOYSA-N
XLogP6.93
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.47
LogP ≤ 56.93
H-Bond Donors ≤ 50
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-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide?
The IUPAC name of triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide (CID 177487981) is triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide.
What is the SMILES notation for triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide?
The canonical SMILES for triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide is CC[B-](CC)(CC)C1=[N+](CC(=O)c2cccc3ccccc23)CCN1c1c(C)cc(C)cc1C.
What is the InChIKey of triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide?
The InChIKey is MMMOLDJALNGLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BN2O/c1-7-31(8-2,9-3)30-32(17-18-33(30)29-23(5)19-22(4)20-24(29)6)21-28(34)27-16-12-14-25-13-10-11-15-26(25)27/h10-16,19-20H,7-9,17-18,21H2,1-6H3.
What are the key properties of triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide?
triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide has a molecular weight of 454.47 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[1-(2-naphthalen-1-yl-2-oxoethyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]boranuide is sourced from PubChem (CID 177487981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).