1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine

C21H28N3+ — CID 102142824

IUPAC1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
SMILESCc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2N)c(C)c1
InChIInChI=1S/C21H27N3/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h9-12,22H,7-8H2,1-6H3/p+1
InChIKeyGOQYWHJYKYNMAH-UHFFFAOYSA-O
MW322.48 g/mol
LogP4.02
Rot. Bonds2

About 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine

1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine (PubChem CID 102142824) has the molecular formula C21H28N3+ and a molecular weight of 322.48 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
PubChem CID102142824
Molecular FormulaC21H28N3+
Molecular Weight322.48 g/mol
Exact Mass322.23
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
SMILESCc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2N)c(C)c1
InChIInChI=1S/C21H27N3/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h9-12,22H,7-8H2,1-6H3/p+1
InChIKeyGOQYWHJYKYNMAH-UHFFFAOYSA-O
XLogP4.02
TPSA32.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide
CID 135074188
1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine;vanadium
CID 175973567
2-chloro-1-(2-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
CID 122646856
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107
silver;1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-ide;chloride
CID 139105916
ethyl 2-[2-amino-3-(2-bromo-4,6-dimethylphenyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate bromide
CID 87831052
Dr Athanasia Dervisi
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3,5-dimethyl-2-piperidin-1-ylaniline
CID 30029941
1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium
CID 90437975
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-tricyclohexyl-λ5-phosphane
CID 87699138
1-(2,4,6-trimethylphenyl)piperidine-2,3-dione
CID 117013765
6-(2-aminoethyl)-3-(2,4,6-trimethylphenyl)-1,3-oxazinan-2-one
CID 117011006

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine (CID 102142824) is 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine is Cc1cc(C)c(N2CC[N+](c3c(C)cc(C)cc3C)=C2N)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine?
The InChIKey is GOQYWHJYKYNMAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3/c1-13-9-15(3)19(16(4)10-13)23-7-8-24(21(23)22)20-17(5)11-14(2)12-18(20)6/h9-12,22H,7-8H2,1-6H3/p+1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine?
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine has a molecular weight of 322.48 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine is sourced from PubChem (CID 102142824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).