1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide

C15H16N3O2+ — CID 139224697

IUPAC1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide
SMILESCc1ccc(C[n+]2cc(C(N)=O)cc(C(N)=O)c2)cc1
InChIInChI=1S/C15H15N3O2/c1-10-2-4-11(5-3-10)7-18-8-12(14(16)19)6-13(9-18)15(17)20/h2-6,8-9H,7H2,1H3,(H3-,16,17,19,20)/p+1
InChIKeyVXCZCVDUGKODBM-UHFFFAOYSA-O
MW270.31 g/mol
LogP0.53
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide

1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide (PubChem CID 139224697) has the molecular formula C15H16N3O2+ and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide
PubChem CID139224697
Molecular FormulaC15H16N3O2+
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide
SMILESCc1ccc(C[n+]2cc(C(N)=O)cc(C(N)=O)c2)cc1
InChIInChI=1S/C15H15N3O2/c1-10-2-4-11(5-3-10)7-18-8-12(14(16)19)6-13(9-18)15(17)20/h2-6,8-9H,7H2,1H3,(H3-,16,17,19,20)/p+1
InChIKeyVXCZCVDUGKODBM-UHFFFAOYSA-O
XLogP0.53
TPSA90.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.53
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
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224702
1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224700
1-methylpyridin-1-ium-3,5-dicarboxamide iodide
CID 139224705
2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid
CID 177237265
1-benzyl-3-N,5-N-dimethylpyridin-1-ium-3,5-dicarboxamide
CID 23252068
4-[(3-carbamoylpyridin-1-ium-1-yl)methyl]benzoate;hydrobromide
CID 171375945
4-(4-ethylphenyl)benzamide
CID 53425878
ethane;3-(4-methylphenyl)propanamide
CID 142510251
3,5-dichloro-4-[(4-methylphenyl)methoxy]benzamide
CID 91682782
4-[(4-methylphenyl)methylsulfonylamino]benzamide
CID 110756530
1-benzylpyridin-1-ium-3-carboxamide;1-[(4-carbamoylphenyl)methyl]pyridin-1-ium-3-carboxylic acid;bromide;fluoride
CID 69331520

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide?
The IUPAC name of 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide (CID 139224697) is 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide?
The canonical SMILES for 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide is Cc1ccc(C[n+]2cc(C(N)=O)cc(C(N)=O)c2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide?
The InChIKey is VXCZCVDUGKODBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15N3O2/c1-10-2-4-11(5-3-10)7-18-8-12(14(16)19)6-13(9-18)15(17)20/h2-6,8-9H,7H2,1H3,(H3-,16,17,19,20)/p+1.
What are the key properties of 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide?
1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide has a molecular weight of 270.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]pyridin-1-ium-3,5-dicarboxamide is sourced from PubChem (CID 139224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).