ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate

C27H46NO4+ — CID 89297312

IUPACethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate
SMILESCCCCCCCCc1ccc(OCCOCC[N+]2(C)CCCCC2C(=O)OCC)cc1
InChIInChI=1S/C27H46NO4/c1-4-6-7-8-9-10-13-24-15-17-25(18-16-24)32-23-22-30-21-20-28(3)19-12-11-14-26(28)27(29)31-5-2/h15-18,26H,4-14,19-23H2,1-3H3/q+1
InChIKeyBAFGVOLXWVHENE-UHFFFAOYSA-N
MW448.67 g/mol
LogP5.55
Rot. Bonds16

About ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate

ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate (PubChem CID 89297312) has the molecular formula C27H46NO4+ and a molecular weight of 448.67 g/mol. Its IUPAC name is ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate
PubChem CID89297312
Molecular FormulaC27H46NO4+
Molecular Weight448.67 g/mol
Exact Mass448.34
IUPAC Nameethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate
SMILESCCCCCCCCc1ccc(OCCOCC[N+]2(C)CCCCC2C(=O)OCC)cc1
InChIInChI=1S/C27H46NO4/c1-4-6-7-8-9-10-13-24-15-17-25(18-16-24)32-23-22-30-21-20-28(3)19-12-11-14-26(28)27(29)31-5-2/h15-18,26H,4-14,19-23H2,1-3H3/q+1
InChIKeyBAFGVOLXWVHENE-UHFFFAOYSA-N
XLogP5.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 55.55
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_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-pentylphenoxy)ethyl cyclohexanecarboxylate
CID 23271959
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
1-hexyl-4-(2-propoxyethoxy)benzene
CID 91210467
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 102201991
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 132605048
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane-1-sulfonic acid
CID 161490776
bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
CID 158933803
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate?
The IUPAC name of ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate (CID 89297312) is ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate is CCCCCCCCc1ccc(OCCOCC[N+]2(C)CCCCC2C(=O)OCC)cc1.
What is the InChIKey of ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate?
The InChIKey is BAFGVOLXWVHENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46NO4/c1-4-6-7-8-9-10-13-24-15-17-25(18-16-24)32-23-22-30-21-20-28(3)19-12-11-14-26(28)27(29)31-5-2/h15-18,26H,4-14,19-23H2,1-3H3/q+1.
What are the key properties of ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate?
ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate has a molecular weight of 448.67 g/mol, XLogP of 5.55, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1-[2-[2-(4-octylphenoxy)ethoxy]ethyl]piperidin-1-ium-2-carboxylate is sourced from PubChem (CID 89297312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).