bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide

C37H51BrN2O10 — CID 139085096

IUPACbis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide
SMILESCCCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCCC)C1c1ccc[n+](CC(=O)c2cc(OC)c(OC)c(OC)c2)c1.[Br-]
InChIInChI=1S/C37H50N2O10.BrH/c1-8-10-15-46-17-19-48-36(41)32-25(3)38-26(4)33(37(42)49-20-18-47-16-11-9-2)34(32)27-13-12-14-39(23-27)24-29(40)28-21-30(43-5)35(45-7)31(22-28)44-6;/h12-14,21-23,34H,8-11,15-20,24H2,1-7H3;1H
InChIKeyPXEWSMLPZJNKAT-UHFFFAOYSA-N
MW763.72 g/mol
LogP1.84
Rot. Bonds21

About bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide

bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide (PubChem CID 139085096) has the molecular formula C37H51BrN2O10 and a molecular weight of 763.72 g/mol. Its IUPAC name is bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide.

Molecular Properties

Compound Namebis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide
PubChem CID139085096
Molecular FormulaC37H51BrN2O10
Molecular Weight763.72 g/mol
Exact Mass762.27
IUPAC Namebis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide
SMILESCCCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCCC)C1c1ccc[n+](CC(=O)c2cc(OC)c(OC)c(OC)c2)c1.[Br-]
InChIInChI=1S/C37H50N2O10.BrH/c1-8-10-15-46-17-19-48-36(41)32-25(3)38-26(4)33(37(42)49-20-18-47-16-11-9-2)34(32)27-13-12-14-39(23-27)24-29(40)28-21-30(43-5)35(45-7)31(22-28)44-6;/h12-14,21-23,34H,8-11,15-20,24H2,1-7H3;1H
InChIKeyPXEWSMLPZJNKAT-UHFFFAOYSA-N
XLogP1.84
TPSA131.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.72
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide?
The IUPAC name of bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide (CID 139085096) is bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide.
What is the SMILES notation for bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide?
The canonical SMILES for bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide is CCCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCCC)C1c1ccc[n+](CC(=O)c2cc(OC)c(OC)c(OC)c2)c1.[Br-].
What is the InChIKey of bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide?
The InChIKey is PXEWSMLPZJNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2O10.BrH/c1-8-10-15-46-17-19-48-36(41)32-25(3)38-26(4)33(37(42)49-20-18-47-16-11-9-2)34(32)27-13-12-14-39(23-27)24-29(40)28-21-30(43-5)35(45-7)31(22-28)44-6;/h12-14,21-23,34H,8-11,15-20,24H2,1-7H3;1H.
What are the key properties of bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide?
bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide has a molecular weight of 763.72 g/mol, XLogP of 1.84, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxyethyl) 2,6-dimethyl-4-[1-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]pyridin-1-ium-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate bromide is sourced from PubChem (CID 139085096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).