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

C18H20N3O3S+ — CID 155924022

IUPAC7,8-dideuterio-N-[(4-methylsulfonylphenyl)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)NCc2ccc(S(C)(=O)=O)cc2)C1[2H]
InChIInChI=1S/C18H19N3O3S/c1-12-4-9-16-20-13(2)17(21(16)11-12)18(22)19-10-14-5-7-15(8-6-14)25(3,23)24/h4-8,11H,9-10H2,1-3H3/p+1/i1D3,2D3,4D,9D
InChIKeyRIGUOCUIUXMSDC-XYCXEAQSSA-O
MW366.49 g/mol
LogP1.78
Rot. Bonds6

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

7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (PubChem CID 155924022) has the molecular formula C18H20N3O3S+ and a molecular weight of 366.49 g/mol. Its IUPAC name is 7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide.

Molecular Properties

Compound Name7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide
PubChem CID155924022
Molecular FormulaC18H20N3O3S+
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name7,8-dideuterio-N-[(4-methylsulfonylphenyl)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)NCc2ccc(S(C)(=O)=O)cc2)C1[2H]
InChIInChI=1S/C18H19N3O3S/c1-12-4-9-16-20-13(2)17(21(16)11-12)18(22)19-10-14-5-7-15(8-6-14)25(3,23)24/h4-8,11H,9-10H2,1-3H3/p+1/i1D3,2D3,4D,9D
InChIKeyRIGUOCUIUXMSDC-XYCXEAQSSA-O
XLogP1.78
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]methyl]benzenesulfonamide
CID 8933333
N-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]sulfonylphenyl]methyl]-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxamide
CID 123203929
N-[[2-[3-(1,1-difluoroethyl)cyclohexa-2,4-dien-1-yl]sulfonylphenyl]methyl]-4-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridin-4-ium-2-carboxamide
CID 123323914
2-methyl-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfonyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136982953
5,7,8-trideuterio-N-[dideuterio(phenyl)methyl]-2-methyl-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridine-3-carboxamide
CID 155924095
7,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridine-3-carboxamide
CID 155924096
5,7,8-trideuterio-2-methyl-N-[[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridine-3-carboxamide
CID 155925203
5,7,8-trideuterio-2-methyl-N-[(4-methylsulfonylphenyl)methyl]-6-(trideuteriomethyl)-8H-imidazo[1,2-a]pyridine-3-carboxamide
CID 155925208
6,8-dideuterio-N-[dideuterio(phenyl)methyl]-2,7-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridine-3-carboxamide
CID 155925332
(Z,2Z)-N-(3-methoxypropyl)-2-[5-methylidene-2-(3-methylsulfonylphenyl)-1H-imidazol-4-ylidene]hex-3-enamide
CID 71199813
3-[(4-methylsulfonylphenyl)methylamino]-1H-pyrazin-2-one
CID 115657069
1-Butan-2-yl-7-chloro-10-methyl-3-[(4-methylsulfonylphenyl)methylamino]-9,10-dihydropyrazino[2,3-c]azocin-2-one
CID 123701977

Frequently Asked Questions

What is the IUPAC name of 7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The IUPAC name of 7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide (CID 155924022) is 7,8-dideuterio-N-[(4-methylsulfonylphenyl)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-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The canonical SMILES for 7,8-dideuterio-N-[(4-methylsulfonylphenyl)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)NCc2ccc(S(C)(=O)=O)cc2)C1[2H].
What is the InChIKey of 7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
The InChIKey is RIGUOCUIUXMSDC-XYCXEAQSSA-O. The full InChI is InChI=1S/C18H19N3O3S/c1-12-4-9-16-20-13(2)17(21(16)11-12)18(22)19-10-14-5-7-15(8-6-14)25(3,23)24/h4-8,11H,9-10H2,1-3H3/p+1/i1D3,2D3,4D,9D.
What are the key properties of 7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide?
7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide has a molecular weight of 366.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dideuterio-N-[(4-methylsulfonylphenyl)methyl]-2,6-bis(trideuteriomethyl)-8H-imidazo[1,2-a]pyridin-4-ium-3-carboxamide is sourced from PubChem (CID 155924022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).