N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide

C14H19N2O+ — CID 46191979

IUPACN-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide
SMILESCC1(C)C=[N+](NC(=O)c2ccccc2)CCC1
InChIInChI=1S/C14H18N2O/c1-14(2)9-6-10-16(11-14)15-13(17)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/p+1
InChIKeyHFWLFMSQNAYVFI-UHFFFAOYSA-O
MW231.32 g/mol
LogP2.23
Rot. Bonds2

About N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide

N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide (PubChem CID 46191979) has the molecular formula C14H19N2O+ and a molecular weight of 231.32 g/mol. Its IUPAC name is N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide
PubChem CID46191979
Molecular FormulaC14H19N2O+
Molecular Weight231.32 g/mol
Exact Mass231.15
IUPAC NameN-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide
SMILESCC1(C)C=[N+](NC(=O)c2ccccc2)CCC1
InChIInChI=1S/C14H18N2O/c1-14(2)9-6-10-16(11-14)15-13(17)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/p+1
InChIKeyHFWLFMSQNAYVFI-UHFFFAOYSA-O
XLogP2.23
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide?
The IUPAC name of N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide (CID 46191979) is N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide.
What is the SMILES notation for N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide?
The canonical SMILES for N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide is CC1(C)C=[N+](NC(=O)c2ccccc2)CCC1.
What is the InChIKey of N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide?
The InChIKey is HFWLFMSQNAYVFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N2O/c1-14(2)9-6-10-16(11-14)15-13(17)12-7-4-3-5-8-12/h3-5,7-8,11H,6,9-10H2,1-2H3/p+1.
What are the key properties of N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide?
N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide has a molecular weight of 231.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-3,4-dihydro-2H-pyridin-1-ium-1-yl)benzamide is sourced from PubChem (CID 46191979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).