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

C53H75Br2N3O6 — CID 72737282

IUPACdidodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[n+]2cccc(C(C)=O)c2)NC(C[n+]2cccc(C(C)=O)c2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C53H74N3O6.2BrH/c1-5-7-9-11-13-15-17-19-21-26-36-61-52(59)50-47(40-55-34-28-32-45(38-55)42(3)57)54-48(41-56-35-29-33-46(39-56)43(4)58)51(49(50)44-30-24-23-25-31-44)53(60)62-37-27-22-20-18-16-14-12-10-8-6-2;;/h23-25,28-35,38-39,49H,5-22,26-27,36-37,40-41H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyJQNDFJZNJKUYIV-UHFFFAOYSA-M
MW1010.01 g/mol
LogP5.20
Rot. Bonds31

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

didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide (PubChem CID 72737282) has the molecular formula C53H75Br2N3O6 and a molecular weight of 1010.01 g/mol. Its IUPAC name is didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide.

Molecular Properties

Compound Namedidodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide
PubChem CID72737282
Molecular FormulaC53H75Br2N3O6
Molecular Weight1010.01 g/mol
Exact Mass1007.40
IUPAC Namedidodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[n+]2cccc(C(C)=O)c2)NC(C[n+]2cccc(C(C)=O)c2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1.[Br-].[Br-]
InChIInChI=1S/C53H74N3O6.2BrH/c1-5-7-9-11-13-15-17-19-21-26-36-61-52(59)50-47(40-55-34-28-32-45(38-55)42(3)57)54-48(41-56-35-29-33-46(39-56)43(4)58)51(49(50)44-30-24-23-25-31-44)53(60)62-37-27-22-20-18-16-14-12-10-8-6-2;;/h23-25,28-35,38-39,49H,5-22,26-27,36-37,40-41H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyJQNDFJZNJKUYIV-UHFFFAOYSA-M
XLogP5.20
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.01
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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
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
didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 72737475
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
hexyl benzoate
CID 23235
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
potassium;hexadecyl benzoate;hydride
CID 174392583
methanol;pentyl benzoate
CID 175222419
6-(1-dodecylpyridin-1-ium-4-carbonyl)oxyhexyl 1-dodecylpyridin-1-ium-4-carboxylate dibromide
CID 66861700

Frequently Asked Questions

What is the IUPAC name of didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide?
The IUPAC name of didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide (CID 72737282) is didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide.
What is the SMILES notation for didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide?
The canonical SMILES for didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide is CCCCCCCCCCCCOC(=O)C1=C(C[n+]2cccc(C(C)=O)c2)NC(C[n+]2cccc(C(C)=O)c2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1.[Br-].[Br-].
What is the InChIKey of didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide?
The InChIKey is JQNDFJZNJKUYIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H74N3O6.2BrH/c1-5-7-9-11-13-15-17-19-21-26-36-61-52(59)50-47(40-55-34-28-32-45(38-55)42(3)57)54-48(41-56-35-29-33-46(39-56)43(4)58)51(49(50)44-30-24-23-25-31-44)53(60)62-37-27-22-20-18-16-14-12-10-8-6-2;;/h23-25,28-35,38-39,49H,5-22,26-27,36-37,40-41H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide?
didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide has a molecular weight of 1010.01 g/mol, XLogP of 5.20, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2,6-bis[(3-acetylpyridin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate dibromide is sourced from PubChem (CID 72737282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).