N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

C23H26ClN3O — CID 16682326

IUPACN-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3ccc(C)cc3C)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C23H25N3O.ClH/c1-16-6-9-19(10-7-16)21-14-25(23-5-4-12-26(21)23)15-22(27)24-20-11-8-17(2)13-18(20)3;/h6-11,13-14H,4-5,12,15H2,1-3H3;1H
InChIKeyXNCVOVSJCCRMNF-UHFFFAOYSA-N
MW395.93 g/mol
LogP0.96
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride

N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (PubChem CID 16682326) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
PubChem CID16682326
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC NameN-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride
SMILESCc1ccc(-c2c[n+](CC(=O)Nc3ccc(C)cc3C)c3n2CCC3)cc1.[Cl-]
InChIInChI=1S/C23H25N3O.ClH/c1-16-6-9-19(10-7-16)21-14-25(23-5-4-12-26(21)23)15-22(27)24-20-11-8-17(2)13-18(20)3;/h6-11,13-14H,4-5,12,15H2,1-3H3;1H
InChIKeyXNCVOVSJCCRMNF-UHFFFAOYSA-N
XLogP0.96
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 50.96
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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride (CID 16682326) is N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is Cc1ccc(-c2c[n+](CC(=O)Nc3ccc(C)cc3C)c3n2CCC3)cc1.[Cl-].
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
The InChIKey is XNCVOVSJCCRMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O.ClH/c1-16-6-9-19(10-7-16)21-14-25(23-5-4-12-26(21)23)15-22(27)24-20-11-8-17(2)13-18(20)3;/h6-11,13-14H,4-5,12,15H2,1-3H3;1H.
What are the key properties of N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride?
N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride has a molecular weight of 395.93 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]acetamide chloride is sourced from PubChem (CID 16682326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).