5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

C22H29ClN3O2+ — CID 58043258

IUPAC5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccccc2Cl)C2CC[N+](C)(C)CC2)=N/O)ccc1=O
InChIInChI=1S/C22H28ClN3O2/c1-25-15-17(8-9-22(25)27)21(24-28)14-19(18-6-4-5-7-20(18)23)16-10-12-26(2,3)13-11-16/h4-9,15-16,19H,10-14H2,1-3H3/p+1/b24-21+
InChIKeyAXIGBGGJAAXRJE-DARPEHSRSA-O
MW402.95 g/mol
LogP3.88
Rot. Bonds5

About 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one

5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (PubChem CID 58043258) has the molecular formula C22H29ClN3O2+ and a molecular weight of 402.95 g/mol. Its IUPAC name is 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
PubChem CID58043258
Molecular FormulaC22H29ClN3O2+
Molecular Weight402.95 g/mol
Exact Mass402.19
IUPAC Name5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one
SMILESCn1cc(/C(CC(c2ccccc2Cl)C2CC[N+](C)(C)CC2)=N/O)ccc1=O
InChIInChI=1S/C22H28ClN3O2/c1-25-15-17(8-9-22(25)27)21(24-28)14-19(18-6-4-5-7-20(18)23)16-10-12-26(2,3)13-11-16/h4-9,15-16,19H,10-14H2,1-3H3/p+1/b24-21+
InChIKeyAXIGBGGJAAXRJE-DARPEHSRSA-O
XLogP3.88
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one (CID 58043258) is 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is Cn1cc(/C(CC(c2ccccc2Cl)C2CC[N+](C)(C)CC2)=N/O)ccc1=O.
What is the InChIKey of 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
The InChIKey is AXIGBGGJAAXRJE-DARPEHSRSA-O. The full InChI is InChI=1S/C22H28ClN3O2/c1-25-15-17(8-9-22(25)27)21(24-28)14-19(18-6-4-5-7-20(18)23)16-10-12-26(2,3)13-11-16/h4-9,15-16,19H,10-14H2,1-3H3/p+1/b24-21+.
What are the key properties of 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one?
5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one has a molecular weight of 402.95 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-[2-(2-chlorophenyl)-2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]-N-hydroxycarbonimidoyl]-1-methylpyridin-2-one is sourced from PubChem (CID 58043258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).