ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate

C34H50N2O4+2 — CID 155804899

IUPACethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C[N+]2(C)CCC(CCC3CC[N+](C)(Cc4ccc(C(=O)OCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H50N2O4/c1-5-39-33(37)31-13-9-29(10-14-31)25-35(3)21-17-27(18-22-35)7-8-28-19-23-36(4,24-20-28)26-30-11-15-32(16-12-30)34(38)40-6-2/h9-16,27-28H,5-8,17-26H2,1-4H3/q+2
InChIKeyLZQBZWNULGLHDE-UHFFFAOYSA-N
MW550.78 g/mol
LogP6.23
Rot. Bonds11

About ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate

ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate (PubChem CID 155804899) has the molecular formula C34H50N2O4+2 and a molecular weight of 550.78 g/mol. Its IUPAC name is ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
PubChem CID155804899
Molecular FormulaC34H50N2O4+2
Molecular Weight550.78 g/mol
Exact Mass550.38
IUPAC Nameethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(C[N+]2(C)CCC(CCC3CC[N+](C)(Cc4ccc(C(=O)OCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C34H50N2O4/c1-5-39-33(37)31-13-9-29(10-14-31)25-35(3)21-17-27(18-22-35)7-8-28-19-23-36(4,24-20-28)26-30-11-15-32(16-12-30)34(38)40-6-2/h9-16,27-28H,5-8,17-26H2,1-4H3/q+2
InChIKeyLZQBZWNULGLHDE-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate (CID 155804899) is ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate is CCOC(=O)c1ccc(C[N+]2(C)CCC(CCC3CC[N+](C)(Cc4ccc(C(=O)OCC)cc4)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
The InChIKey is LZQBZWNULGLHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-5-39-33(37)31-13-9-29(10-14-31)25-35(3)21-17-27(18-22-35)7-8-28-19-23-36(4,24-20-28)26-30-11-15-32(16-12-30)34(38)40-6-2/h9-16,27-28H,5-8,17-26H2,1-4H3/q+2.
What are the key properties of ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate?
ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate has a molecular weight of 550.78 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-[1-[(4-ethoxycarbonylphenyl)methyl]-1-methylpiperidin-1-ium-4-yl]ethyl]-1-methylpiperidin-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 155804899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).