didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C51H87N3O4+2 — CID 72737475

IUPACdidodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[N+]2(C)CCCCC2)NC(C[N+]2(C)CCCCC2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1
InChIInChI=1S/C51H86N3O4/c1-5-7-9-11-13-15-17-19-21-32-40-57-50(55)48-45(42-53(3)36-28-24-29-37-53)52-46(43-54(4)38-30-25-31-39-54)49(47(48)44-34-26-23-27-35-44)51(56)58-41-33-22-20-18-16-14-12-10-8-6-2/h23,26-27,34-35,47H,5-22,24-25,28-33,36-43H2,1-4H3/q+1/p+1
InChIKeyZLEIHFSAJJJRSJ-UHFFFAOYSA-O
MW806.27 g/mol
LogP12.07
Rot. Bonds29

About didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 72737475) has the molecular formula C51H87N3O4+2 and a molecular weight of 806.27 g/mol. Its IUPAC name is didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedidodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID72737475
Molecular FormulaC51H87N3O4+2
Molecular Weight806.27 g/mol
Exact Mass805.67
IUPAC Namedidodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[N+]2(C)CCCCC2)NC(C[N+]2(C)CCCCC2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1
InChIInChI=1S/C51H86N3O4/c1-5-7-9-11-13-15-17-19-21-32-40-57-50(55)48-45(42-53(3)36-28-24-29-37-53)52-46(43-54(4)38-30-25-31-39-54)49(47(48)44-34-26-23-27-35-44)51(56)58-41-33-22-20-18-16-14-12-10-8-6-2/h23,26-27,34-35,47H,5-22,24-25,28-33,36-43H2,1-4H3/q+1/p+1
InChIKeyZLEIHFSAJJJRSJ-UHFFFAOYSA-O
XLogP12.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.27
LogP ≤ 512.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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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
CID 172820816
CID 172820816
didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide
CID 72737282
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837
hexyl benzoate
CID 23235
didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate
CID 11343229
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
methanol;pentyl benzoate
CID 175222419
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297

Frequently Asked Questions

What is the IUPAC name of didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 72737475) is didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCOC(=O)C1=C(C[N+]2(C)CCCCC2)NC(C[N+]2(C)CCCCC2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1.
What is the InChIKey of didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ZLEIHFSAJJJRSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H86N3O4/c1-5-7-9-11-13-15-17-19-21-32-40-57-50(55)48-45(42-53(3)36-28-24-29-37-53)52-46(43-54(4)38-30-25-31-39-54)49(47(48)44-34-26-23-27-35-44)51(56)58-41-33-22-20-18-16-14-12-10-8-6-2/h23,26-27,34-35,47H,5-22,24-25,28-33,36-43H2,1-4H3/q+1/p+1.
What are the key properties of didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 806.27 g/mol, XLogP of 12.07, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 72737475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).