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

C17H18N3O+ — CID 155925332

IUPAC6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])C2=NC(C([2H])([2H])[2H])=C(C(=O)NC([2H])([2H])c3ccccc3)[N+]2=C1
InChIInChI=1S/C17H17N3O/c1-12-8-9-20-15(10-12)19-13(2)16(20)17(21)18-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3/p+1/i1D3,2D3,8D,10D,11D2
InChIKeyFHOYRXPQBMETQW-QFQZYEDHSA-O
MW290.41 g/mol
LogP2.38
Rot. Bonds5

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

6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (PubChem CID 155925332) has the molecular formula C17H18N3O+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
PubChem CID155925332
Molecular FormulaC17H18N3O+
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
SMILES[2H]C1=C(C([2H])([2H])[2H])C([2H])C2=NC(C([2H])([2H])[2H])=C(C(=O)NC([2H])([2H])c3ccccc3)[N+]2=C1
InChIInChI=1S/C17H17N3O/c1-12-8-9-20-15(10-12)19-13(2)16(20)17(21)18-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3/p+1/i1D3,2D3,8D,10D,11D2
InChIKeyFHOYRXPQBMETQW-QFQZYEDHSA-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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Related Compounds

N-[dideuterio(phenyl)methyl]-4-oxo-2-(trideuteriomethoxymethyl)pentanamide
CID 161219448
2,2,2-trideuterio-N-(2-phenylethyl)acetamide
CID 16656655
N-(2-phenylethyl)butanamide;sulfuryl dichloride
CID 163813551
4-[[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]methyl]-N-methylbenzamide
CID 110959433
2-phenyl-N-[[(2-phenylacetyl)amino]methyl]acetamide
CID 13210427
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
N-[methyl-bis[(2-phenylacetyl)amino]silyl]-2-phenylacetamide
CID 141205802
4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
N-benzyl-3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]propanamide
CID 110959957
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
N,N-dibenzyl-4-trimethylsilylbutanamide
CID 16744462
potassium;N-benzyl-3-chloropropanamide;hydride
CID 173065814

Frequently Asked Questions

What is the IUPAC name of 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (CID 155925332) is 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.
What is the SMILES notation for 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is [2H]C1=C(C([2H])([2H])[2H])C([2H])C2=NC(C([2H])([2H])[2H])=C(C(=O)NC([2H])([2H])c3ccccc3)[N+]2=C1.
What is the InChIKey of 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The InChIKey is FHOYRXPQBMETQW-QFQZYEDHSA-O. The full InChI is InChI=1S/C17H17N3O/c1-12-8-9-20-15(10-12)19-13(2)16(20)17(21)18-11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3/p+1/i1D3,2D3,8D,10D,11D2.
What are the key properties of 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-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 6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 155925332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).