4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

C19H22Cl2N2O3 — CID 22153008

IUPAC4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCc1cc(Cl)cc(CC)c1NC(=O)c1c(Cl)c(OC)c(C)[n+]([O-])c1C
InChIInChI=1S/C19H22Cl2N2O3/c1-6-12-8-14(20)9-13(7-2)17(12)22-19(24)15-10(3)23(25)11(4)18(26-5)16(15)21/h8-9H,6-7H2,1-5H3,(H,22,24)
InChIKeyQBWQLNPPVQATOW-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.63
Rot. Bonds5

About 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 22153008) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID22153008
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCCc1cc(Cl)cc(CC)c1NC(=O)c1c(Cl)c(OC)c(C)[n+]([O-])c1C
InChIInChI=1S/C19H22Cl2N2O3/c1-6-12-8-14(20)9-13(7-2)17(12)22-19(24)15-10(3)23(25)11(4)18(26-5)16(15)21/h8-9H,6-7H2,1-5H3,(H,22,24)
InChIKeyQBWQLNPPVQATOW-UHFFFAOYSA-N
XLogP4.63
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (CID 22153008) is 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is CCc1cc(Cl)cc(CC)c1NC(=O)c1c(Cl)c(OC)c(C)[n+]([O-])c1C.
What is the InChIKey of 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is QBWQLNPPVQATOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c1-6-12-8-14(20)9-13(7-2)17(12)22-19(24)15-10(3)23(25)11(4)18(26-5)16(15)21/h8-9H,6-7H2,1-5H3,(H,22,24).
What are the key properties of 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 397.30 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chloro-2,6-diethylphenyl)-5-methoxy-2,6-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 22153008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).