7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide

C17H18N3O+ — CID 155924096

IUPAC7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C=[N+]2C(=NC(C([2H])([2H])[2H])=C2C(=O)NC([2H])([2H])c2ccccc2)C1[2H]
InChIInChI=1S/C17H17N3O/c1-12-8-9-15-19-13(2)16(20(15)11-12)17(21)18-10-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3/p+1/i1D3,2D3,8D,9D,10D2
InChIKeyGEMXFFLOUSIQIR-PVXNLBJKSA-O
MW290.41 g/mol
LogP2.38
Rot. Bonds5

About 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide

7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (PubChem CID 155924096) has the molecular formula C17H18N3O+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
PubChem CID155924096
Molecular FormulaC17H18N3O+
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C=[N+]2C(=NC(C([2H])([2H])[2H])=C2C(=O)NC([2H])([2H])c2ccccc2)C1[2H]
InChIInChI=1S/C17H17N3O/c1-12-8-9-15-19-13(2)16(20(15)11-12)17(21)18-10-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3/p+1/i1D3,2D3,8D,9D,10D2
InChIKeyGEMXFFLOUSIQIR-PVXNLBJKSA-O
XLogP2.38
TPSA44.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.38
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 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (CID 155924096) is 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is [2H]C1=C(C([2H])([2H])[2H])C=[N+]2C(=NC(C([2H])([2H])[2H])=C2C(=O)NC([2H])([2H])c2ccccc2)C1[2H].
What is the InChIKey of 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The InChIKey is GEMXFFLOUSIQIR-PVXNLBJKSA-O. The full InChI is InChI=1S/C17H17N3O/c1-12-8-9-15-19-13(2)16(20(15)11-12)17(21)18-10-14-6-4-3-5-7-14/h3-8,11H,9-10H2,1-2H3/p+1/i1D3,2D3,8D,9D,10D2.
What are the key properties of 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide has a molecular weight of 290.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 155924096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).