N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide

C29H35N2O3+ — CID 4233373

IUPACN-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide
SMILESCC(C)(C)c1cc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H34N2O3/c1-28(2,3)23-16-22(17-24(26(23)33)29(4,5)6)25(32)19-31-14-12-21(13-15-31)27(34)30-18-20-10-8-7-9-11-20/h7-17H,18-19H2,1-6H3,(H-,30,32,33,34)/p+1
InChIKeyMWKZGMVVFFQEMN-UHFFFAOYSA-O
MW459.61 g/mol
LogP5.09
Rot. Bonds6

About N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide

N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide (PubChem CID 4233373) has the molecular formula C29H35N2O3+ and a molecular weight of 459.61 g/mol. Its IUPAC name is N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide
PubChem CID4233373
Molecular FormulaC29H35N2O3+
Molecular Weight459.61 g/mol
Exact Mass459.26
IUPAC NameN-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide
SMILESCC(C)(C)c1cc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H34N2O3/c1-28(2,3)23-16-22(17-24(26(23)33)29(4,5)6)25(32)19-31-14-12-21(13-15-31)27(34)30-18-20-10-8-7-9-11-20/h7-17H,18-19H2,1-6H3,(H-,30,32,33,34)/p+1
InChIKeyMWKZGMVVFFQEMN-UHFFFAOYSA-O
XLogP5.09
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-2-oxoethyl)-N-benzylpyridin-1-ium-4-carboxamide chloride
CID 146051594
N-benzyl-3,5-ditert-butylbenzamide
CID 11267280
N-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]pyridin-1-ium-4-carboxamide;hydrobromide
CID 126958323
N-[(3-tert-butylphenyl)methyl]benzamide
CID 58788636
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide
CID 47216049
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
3-(benzamidomethyl)-4-tert-butyl-2-hydroxybenzamide
CID 141262148
4-(benzamidomethyl)benzoic acid
CID 10879683
N-benzyl-1-[2-(4-ethoxyanilino)-2-oxoethyl]pyridin-1-ium-4-carboxamide chloride
CID 171114767
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(3-ethenylimidazol-1-ium-1-yl)ethanone bromide
CID 23724198

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide (CID 4233373) is N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide is CC(C)(C)c1cc(C(=O)C[n+]2ccc(C(=O)NCc3ccccc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide?
The InChIKey is MWKZGMVVFFQEMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N2O3/c1-28(2,3)23-16-22(17-24(26(23)33)29(4,5)6)25(32)19-31-14-12-21(13-15-31)27(34)30-18-20-10-8-7-9-11-20/h7-17H,18-19H2,1-6H3,(H-,30,32,33,34)/p+1.
What are the key properties of N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide?
N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide has a molecular weight of 459.61 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 4233373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).