3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

C19H23N4O+ — CID 4599859

IUPAC3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESCN(C)c1ccc(C2N(c3ccccn3)C(=O)C3CCC[NH+]32)cc1
InChIInChI=1S/C19H22N4O/c1-21(2)15-10-8-14(9-11-15)18-22-13-5-6-16(22)19(24)23(18)17-7-3-4-12-20-17/h3-4,7-12,16,18H,5-6,13H2,1-2H3/p+1
InChIKeyWGPKRDZVPARWKE-UHFFFAOYSA-O
MW323.42 g/mol
LogP1.24
Rot. Bonds3

About 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one

3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (PubChem CID 4599859) has the molecular formula C19H23N4O+ and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
PubChem CID4599859
Molecular FormulaC19H23N4O+
Molecular Weight323.42 g/mol
Exact Mass323.19
IUPAC Name3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one
SMILESCN(C)c1ccc(C2N(c3ccccn3)C(=O)C3CCC[NH+]32)cc1
InChIInChI=1S/C19H22N4O/c1-21(2)15-10-8-14(9-11-15)18-22-13-5-6-16(22)19(24)23(18)17-7-3-4-12-20-17/h3-4,7-12,16,18H,5-6,13H2,1-2H3/p+1
InChIKeyWGPKRDZVPARWKE-UHFFFAOYSA-O
XLogP1.24
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one (CID 4599859) is 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is CN(C)c1ccc(C2N(c3ccccn3)C(=O)C3CCC[NH+]32)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
The InChIKey is WGPKRDZVPARWKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N4O/c1-21(2)15-10-8-14(9-11-15)18-22-13-5-6-16(22)19(24)23(18)17-7-3-4-12-20-17/h3-4,7-12,16,18H,5-6,13H2,1-2H3/p+1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one?
3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one has a molecular weight of 323.42 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-2-pyridin-2-yl-3,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-1-one is sourced from PubChem (CID 4599859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).