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

C29H36N3O+ — CID 175886673

IUPAC2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine
SMILESCc1cc(C)c(N2CC(N)=[N+](c3c(C)cc(C)cc3C)C2Oc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C29H35N3O/c1-17-12-21(5)26(22(6)13-17)31-16-25(30)32(27-23(7)14-18(2)15-24(27)8)29(31)33-28-19(3)10-9-11-20(28)4/h9-15,29-30H,16H2,1-8H3/p+1
InChIKeyOHZGAJLLGRYULY-UHFFFAOYSA-O
MW442.63 g/mol
LogP6.04
Rot. Bonds4

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

2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine (PubChem CID 175886673) has the molecular formula C29H36N3O+ and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine
PubChem CID175886673
Molecular FormulaC29H36N3O+
Molecular Weight442.63 g/mol
Exact Mass442.29
IUPAC Name2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine
SMILESCc1cc(C)c(N2CC(N)=[N+](c3c(C)cc(C)cc3C)C2Oc2c(C)cccc2C)c(C)c1
InChIInChI=1S/C29H35N3O/c1-17-12-21(5)26(22(6)13-17)31-16-25(30)32(27-23(7)14-18(2)15-24(27)8)29(31)33-28-19(3)10-9-11-20(28)4/h9-15,29-30H,16H2,1-8H3/p+1
InChIKeyOHZGAJLLGRYULY-UHFFFAOYSA-O
XLogP6.04
TPSA41.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine;vanadium
CID 175973567
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
CID 102142824
1-(2,6-dimethylphenoxy)-2,3,5,6-tetrafluoro-4-(2,4,6-trimethylphenoxy)benzene
CID 166826298
2-(trichloromethyl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 11774625
1-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]piperidine
CID 22600180
2-(2-chloropropan-2-yl)-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 138636909
1,3-bis(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 66843107
(4S)-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium
CID 56834307
CID 139244826
CID 139244826
4-chloro-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 173174969
2-chloro-1-(2-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-3-ium
CID 122646856
(4R)-5,5-dimethyl-4-phenyl-1,3-bis(2,4,6-trimethylphenyl)-4H-imidazol-3-ium
CID 139182742

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine (CID 175886673) is 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine is Cc1cc(C)c(N2CC(N)=[N+](c3c(C)cc(C)cc3C)C2Oc2c(C)cccc2C)c(C)c1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine?
The InChIKey is OHZGAJLLGRYULY-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H35N3O/c1-17-12-21(5)26(22(6)13-17)31-16-25(30)32(27-23(7)14-18(2)15-24(27)8)29(31)33-28-19(3)10-9-11-20(28)4/h9-15,29-30H,16H2,1-8H3/p+1.
What are the key properties of 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine?
2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine has a molecular weight of 442.63 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-1-ium-5-amine is sourced from PubChem (CID 175886673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).