1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide

C16H18N3O2+ — CID 23252068

IUPAC1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)c[n+](Cc2ccccc2)c1
InChIInChI=1S/C16H17N3O2/c1-17-15(20)13-8-14(16(21)18-2)11-19(10-13)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H-,17,18,20,21)/p+1
InChIKeyXOENPDWYEGHYAQ-UHFFFAOYSA-O
MW284.34 g/mol
LogP0.74
Rot. Bonds4

About 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide

1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide (PubChem CID 23252068) has the molecular formula C16H18N3O2+ and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide
PubChem CID23252068
Molecular FormulaC16H18N3O2+
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC)c[n+](Cc2ccccc2)c1
InChIInChI=1S/C16H17N3O2/c1-17-15(20)13-8-14(16(21)18-2)11-19(10-13)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H-,17,18,20,21)/p+1
InChIKeyXOENPDWYEGHYAQ-UHFFFAOYSA-O
XLogP0.74
TPSA62.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
3-N-benzyl-1-N,5-dimethylbenzene-1,3-dicarboxamide
CID 143752516
N-methylbenzamide
CID 11954
1-N,3-N,5-N-trimethylbenzene-1,3,5-tricarboxamide
CID 22943140
lithium;hydride;N-methylbenzamide
CID 173287348
N-methylbenzamide;molecular hydrogen
CID 142972595
N-methylbenzamide;sulfuryl dichloride
CID 158851255
3-ethyl-N-methylbenzamide
CID 59115297
CID 66812751
CID 66812751
N-methyl-4-phenylmethoxybenzamide
CID 2996745
ditert-butyl 4-[[1-[[4-[[3,5-bis[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-1-yl]methyl]phenyl]methyl]-5-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]carbamoyl]pyridin-1-ium-3-carbonyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 57342420
3-[[benzoyl(methyl)amino]methyl]-N-methylbenzamide
CID 170263663

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide?
The IUPAC name of 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide (CID 23252068) is 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide.
What is the SMILES notation for 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide?
The canonical SMILES for 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NC)c[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide?
The InChIKey is XOENPDWYEGHYAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N3O2/c1-17-15(20)13-8-14(16(21)18-2)11-19(10-13)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H-,17,18,20,21)/p+1.
What are the key properties of 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide?
1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide has a molecular weight of 284.34 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide is sourced from PubChem (CID 23252068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).