didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate

C50H72N2O4+2 — CID 11343229

IUPACdidodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)CC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1
InChIInChI=1S/C50H72N2O4/c1-3-5-7-9-11-13-15-17-19-30-38-55-49(53)47-44(41-51-34-26-22-27-35-51)40-45(42-52-36-28-23-29-37-52)48(46(47)43-32-24-21-25-33-43)50(54)56-39-31-20-18-16-14-12-10-8-6-4-2/h21-29,32-37,46H,3-20,30-31,38-42H2,1-2H3/q+2
InChIKeyRYSIPDRZDKJHRD-UHFFFAOYSA-N
MW765.14 g/mol
LogP11.67
Rot. Bonds29

About didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate

didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate (PubChem CID 11343229) has the molecular formula C50H72N2O4+2 and a molecular weight of 765.14 g/mol. Its IUPAC name is didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedidodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate
PubChem CID11343229
Molecular FormulaC50H72N2O4+2
Molecular Weight765.14 g/mol
Exact Mass764.55
IUPAC Namedidodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)CC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1
InChIInChI=1S/C50H72N2O4/c1-3-5-7-9-11-13-15-17-19-30-38-55-49(53)47-44(41-51-34-26-22-27-35-51)40-45(42-52-36-28-23-29-37-52)48(46(47)43-32-24-21-25-33-43)50(54)56-39-31-20-18-16-14-12-10-8-6-4-2/h21-29,32-37,46H,3-20,30-31,38-42H2,1-2H3/q+2
InChIKeyRYSIPDRZDKJHRD-UHFFFAOYSA-N
XLogP11.67
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.14
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
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
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
hexyl benzoate
CID 23235
didodecyl 2,6-bis[(1-methylpiperidin-1-ium-1-yl)methyl]-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 72737475
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
CID 162308343
CID 162308343
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
The IUPAC name of didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate (CID 11343229) is didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate.
What is the SMILES notation for didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
The canonical SMILES for didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate is CCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)CC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1c1ccccc1.
What is the InChIKey of didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
The InChIKey is RYSIPDRZDKJHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2O4/c1-3-5-7-9-11-13-15-17-19-30-38-55-49(53)47-44(41-51-34-26-22-27-35-51)40-45(42-52-36-28-23-29-37-52)48(46(47)43-32-24-21-25-33-43)50(54)56-39-31-20-18-16-14-12-10-8-6-4-2/h21-29,32-37,46H,3-20,30-31,38-42H2,1-2H3/q+2.
What are the key properties of didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate?
didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate has a molecular weight of 765.14 g/mol, XLogP of 11.67, 29 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-phenyl-4,6-bis(pyridin-1-ium-1-ylmethyl)cyclohexa-3,6-diene-1,3-dicarboxylate is sourced from PubChem (CID 11343229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).