4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide

C22H27BrN2O2 — CID 22152959

IUPAC4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
SMILESC=CCc1c(Br)c(C(=O)Nc2c(CC)cc(C)cc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C22H27BrN2O2/c1-7-10-18-14(5)25(27)15(6)19(20(18)23)22(26)24-21-16(8-2)11-13(4)12-17(21)9-3/h7,11-12H,1,8-10H2,2-6H3,(H,24,26)
InChIKeyVIXCFZDTUDHSDG-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.11
Rot. Bonds6

About 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide

4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide (PubChem CID 22152959) has the molecular formula C22H27BrN2O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
PubChem CID22152959
Molecular FormulaC22H27BrN2O2
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide
SMILESC=CCc1c(Br)c(C(=O)Nc2c(CC)cc(C)cc2CC)c(C)[n+]([O-])c1C
InChIInChI=1S/C22H27BrN2O2/c1-7-10-18-14(5)25(27)15(6)19(20(18)23)22(26)24-21-16(8-2)11-13(4)12-17(21)9-3/h7,11-12H,1,8-10H2,2-6H3,(H,24,26)
InChIKeyVIXCFZDTUDHSDG-UHFFFAOYSA-N
XLogP5.11
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
The IUPAC name of 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide (CID 22152959) is 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide is C=CCc1c(Br)c(C(=O)Nc2c(CC)cc(C)cc2CC)c(C)[n+]([O-])c1C.
What is the InChIKey of 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
The InChIKey is VIXCFZDTUDHSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O2/c1-7-10-18-14(5)25(27)15(6)19(20(18)23)22(26)24-21-16(8-2)11-13(4)12-17(21)9-3/h7,11-12H,1,8-10H2,2-6H3,(H,24,26).
What are the key properties of 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide?
4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide has a molecular weight of 431.37 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,6-diethyl-4-methylphenyl)-2,6-dimethyl-1-oxido-5-prop-2-enylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 22152959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).