1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium

C18H26N2Y — CID 134838136

IUPAC1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium
SMILESCC(C)(C)n1cc[n+](C(C)(C)C)c1Cc1cc[c-]cc1.[Y]
InChIInChI=1S/C18H26N2.Y/c1-17(2,3)19-12-13-20(18(4,5)6)16(19)14-15-10-8-7-9-11-15;/h8-13H,14H2,1-6H3;
InChIKeyHMAYZCQOUOQZMC-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.67
Rot. Bonds2

About 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium

1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium (PubChem CID 134838136) has the molecular formula C18H26N2Y and a molecular weight of 359.33 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium.

Molecular Properties

Compound Name1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium
PubChem CID134838136
Molecular FormulaC18H26N2Y
Molecular Weight359.33 g/mol
Exact Mass359.12
IUPAC Name1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium
SMILESCC(C)(C)n1cc[n+](C(C)(C)C)c1Cc1cc[c-]cc1.[Y]
InChIInChI=1S/C18H26N2.Y/c1-17(2,3)19-12-13-20(18(4,5)6)16(19)14-15-10-8-7-9-11-15;/h8-13H,14H2,1-6H3;
InChIKeyHMAYZCQOUOQZMC-UHFFFAOYSA-N
XLogP3.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Subsituted 1H-imidazole, 14
CID 25116047
1-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]imidazol-3-ium
CID 49767911
1-methyl-2-[(1E,5Z)-octa-1,5-dienyl]imidazole
CID 10954357
N-geranylimidazol
CID 13309275
(2S)-N-(2-imidazol-1-ylethyl)-N,6-dimethylhept-5-en-2-amine
CID 164642173
1-(6-Fluoro-2,4-dimethylcyclohexa-1,3-dien-1-yl)imidazole
CID 56976663
N-ethyl-2-[2-[(2Z,4E)-5-fluoropenta-2,4-dienimidoyl]imidazol-1-yl]-N-methyl-N'-prop-1-en-2-ylethanimidamide
CID 142827325
1-[1-[(3E)-4-fluoro-5-methylhexa-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030218
1-[1-[(3E,5Z)-4-fluoro-5-methylhepta-1,3,5-trien-2-yl]imidazol-2-yl]-N,N-dimethylmethanamine
CID 143030220
2-[(3E)-4-fluoro-3-(1-fluoroethenyl)hexa-3,5-dien-2-yl]-1-methylimidazole
CID 143913734
1-[(5Z,6Z)-5-ethylidene-8-(trifluoromethyl)nona-6,8-dienyl]imidazole
CID 145528045
2-(Cyclohexen-1-yl)-1-methylimidazole
CID 44195338

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium?
The IUPAC name of 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium (CID 134838136) is 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium.
What is the SMILES notation for 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium?
The canonical SMILES for 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium is CC(C)(C)n1cc[n+](C(C)(C)C)c1Cc1cc[c-]cc1.[Y].
What is the InChIKey of 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium?
The InChIKey is HMAYZCQOUOQZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2.Y/c1-17(2,3)19-12-13-20(18(4,5)6)16(19)14-15-10-8-7-9-11-15;/h8-13H,14H2,1-6H3;.
What are the key properties of 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium?
1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium has a molecular weight of 359.33 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-(phenylmethyl)imidazol-1-ium;yttrium is sourced from PubChem (CID 134838136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).