3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate

C46H71N3O6+2 — CID 10213212

IUPAC3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)NC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1C(=O)OCC
InChIInChI=1S/C46H70N3O6/c1-4-7-9-11-13-15-17-19-21-29-35-54-44(50)41-39(37-48-31-25-23-26-32-48)47-40(38-49-33-27-24-28-34-49)42(43(41)46(52)53-6-3)45(51)55-36-30-22-20-18-16-14-12-10-8-5-2/h23-28,31-34,43H,4-22,29-30,35-38H2,1-3H3/q+1/p+1
InChIKeyRGERSLFLKGCTNV-UHFFFAOYSA-O
MW762.09 g/mol
LogP9.18
Rot. Bonds30

About 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate

3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate (PubChem CID 10213212) has the molecular formula C46H71N3O6+2 and a molecular weight of 762.09 g/mol. Its IUPAC name is 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate.

Molecular Properties

Compound Name3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate
PubChem CID10213212
Molecular FormulaC46H71N3O6+2
Molecular Weight762.09 g/mol
Exact Mass761.53
IUPAC Name3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate
SMILESCCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)NC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1C(=O)OCC
InChIInChI=1S/C46H70N3O6/c1-4-7-9-11-13-15-17-19-21-29-35-54-44(50)41-39(37-48-31-25-23-26-32-48)47-40(38-49-33-27-24-28-34-49)42(43(41)46(52)53-6-3)45(51)55-36-30-22-20-18-16-14-12-10-8-5-2/h23-28,31-34,43H,4-22,29-30,35-38H2,1-3H3/q+1/p+1
InChIKeyRGERSLFLKGCTNV-UHFFFAOYSA-O
XLogP9.18
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.09
LogP ≤ 59.18
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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Frequently Asked Questions

What is the IUPAC name of 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate?
The IUPAC name of 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) is 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate.
What is the SMILES notation for 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate?
The canonical SMILES for 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate is CCCCCCCCCCCCOC(=O)C1=C(C[n+]2ccccc2)NC(C[n+]2ccccc2)=C(C(=O)OCCCCCCCCCCCC)C1C(=O)OCC.
What is the InChIKey of 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate?
The InChIKey is RGERSLFLKGCTNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H70N3O6/c1-4-7-9-11-13-15-17-19-21-29-35-54-44(50)41-39(37-48-31-25-23-26-32-48)47-40(38-49-33-27-24-28-34-49)42(43(41)46(52)53-6-3)45(51)55-36-30-22-20-18-16-14-12-10-8-5-2/h23-28,31-34,43H,4-22,29-30,35-38H2,1-3H3/q+1/p+1.
What are the key properties of 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate?
3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate has a molecular weight of 762.09 g/mol, XLogP of 9.18, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,5-O-didodecyl 4-O-ethyl 2,6-bis(pyridin-1-ium-1-ylmethyl)-1,4-dihydropyridine-3,4,5-tricarboxylate is sourced from PubChem (CID 10213212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).