3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium

C19H25N2+ — CID 159027179

IUPAC3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
SMILES[2H]C1(C)C=Cn2c1c(C)[n+](-c1ccccc1C)c2C(C)(C)C
InChIInChI=1S/C19H25N2/c1-13-9-7-8-10-16(13)21-15(3)17-14(2)11-12-20(17)18(21)19(4,5)6/h7-12,14H,1-6H3/q+1/i14D
InChIKeyFPUSPCVQECMGDQ-FCFVPJCTSA-N
MW282.43 g/mol
LogP4.27
Rot. Bonds1

About 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium

3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium (PubChem CID 159027179) has the molecular formula C19H25N2+ and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium.

Molecular Properties

Compound Name3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
PubChem CID159027179
Molecular FormulaC19H25N2+
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
SMILES[2H]C1(C)C=Cn2c1c(C)[n+](-c1ccccc1C)c2C(C)(C)C
InChIInChI=1S/C19H25N2/c1-13-9-7-8-10-16(13)21-15(3)17-14(2)11-12-20(17)18(21)19(4,5)6/h7-12,14H,1-6H3/q+1/i14D
InChIKeyFPUSPCVQECMGDQ-FCFVPJCTSA-N
XLogP4.27
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-cyclohexyl-3-cyclopentyl-7-deuterio-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium
CID 140964991
4-cyclopentyl-4-deuterio-1,3-dimethyl-2-(2-methylphenyl)imidazo[1,5-a]indol-2-ium
CID 140964590
3,5-dideuterio-1,5-dimethyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-2-ium
CID 140964507
4-cyclohexyl-2,5-dimethyl-1-(2-methylphenyl)-3-phenylimidazol-1-ium
CID 140964856
4-cyclohexyl-2-(2,6-dimethylphenyl)-5-methyl-1-(2-methylphenyl)-3-phenylimidazol-1-ium
CID 140964760
4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium
CID 140964589
CID 177428050
CID 177428050
2-tert-butyl-1,4-dimethyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140964863
2-cyclohexyl-4,5-dimethyl-3-(2-methylphenyl)-1,3-thiazol-3-ium
CID 140964528
1-[(1R,2R)-2-tert-butylcyclopropyl]-2-methylbenzene
CID 59774098
1,2-xylene
CID 173422016
1-(2-methylphenyl)-4-[1-(2-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 71078836

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
The IUPAC name of 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium (CID 159027179) is 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium.
What is the SMILES notation for 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
The canonical SMILES for 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium is [2H]C1(C)C=Cn2c1c(C)[n+](-c1ccccc1C)c2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
The InChIKey is FPUSPCVQECMGDQ-FCFVPJCTSA-N. The full InChI is InChI=1S/C19H25N2/c1-13-9-7-8-10-16(13)21-15(3)17-14(2)11-12-20(17)18(21)19(4,5)6/h7-12,14H,1-6H3/q+1/i14D.
What are the key properties of 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium?
3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium has a molecular weight of 282.43 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-deuterio-1,7-dimethyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-2-ium is sourced from PubChem (CID 159027179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).