dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide

C50H86Br2N2O6 — CID 173235672

IUPACdihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC)C1c1ccc[n+](CC(=O)OCC)c1.[Br-]
InChIInChI=1S/C50H84N2O6.2BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-38-57-49(54)46-42(4)51-43(5)47(48(46)44-36-35-37-52(40-44)41-45(53)56-8-3)50(55)58-39-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;;/h35-37,40,48H,6-34,38-39,41H2,1-5H3;2*1H
InChIKeyWUEGMMHDSPCPQB-UHFFFAOYSA-N
MW971.05 g/mol
LogP10.40
Rot. Bonds36

About dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide

dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide (PubChem CID 173235672) has the molecular formula C50H86Br2N2O6 and a molecular weight of 971.05 g/mol. Its IUPAC name is dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide.

Molecular Properties

Compound Namedihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide
PubChem CID173235672
Molecular FormulaC50H86Br2N2O6
Molecular Weight971.05 g/mol
Exact Mass968.49
IUPAC Namedihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC)C1c1ccc[n+](CC(=O)OCC)c1.[Br-]
InChIInChI=1S/C50H84N2O6.2BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-38-57-49(54)46-42(4)51-43(5)47(48(46)44-36-35-37-52(40-44)41-45(53)56-8-3)50(55)58-39-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;;/h35-37,40,48H,6-34,38-39,41H2,1-5H3;2*1H
InChIKeyWUEGMMHDSPCPQB-UHFFFAOYSA-N
XLogP10.40
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.05
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

didodecyl 4-phenyl-2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate dibromide
CID 10213218
didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide
CID 72737282
3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 10213212
didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate
CID 11343229
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
hexyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855713
hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102892
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687
1-(2-dodecoxy-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboximidate;hydrochloride
CID 171376012
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275

Frequently Asked Questions

What is the IUPAC name of dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide?
The IUPAC name of dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide (CID 173235672) is dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide.
What is the SMILES notation for dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide?
The canonical SMILES for dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide is Br.CCCCCCCCCCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCCCCCCCCCCC)C1c1ccc[n+](CC(=O)OCC)c1.[Br-].
What is the InChIKey of dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide?
The InChIKey is WUEGMMHDSPCPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84N2O6.2BrH/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-38-57-49(54)46-42(4)51-43(5)47(48(46)44-36-35-37-52(40-44)41-45(53)56-8-3)50(55)58-39-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;;/h35-37,40,48H,6-34,38-39,41H2,1-5H3;2*1H.
What are the key properties of dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide?
dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide has a molecular weight of 971.05 g/mol, XLogP of 10.40, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl 4-[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;bromide;hydrobromide is sourced from PubChem (CID 173235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).