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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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).