2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate

C34H57NO5 — CID 23166411

IUPAC2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate
SMILESCCCCCCCCCCCC[N+]1(C)CCOCC1CCCCCCCCCC(=O)Oc1ccccc1C(=O)[O-]
InChIInChI=1S/C34H57NO5/c1-3-4-5-6-7-8-9-13-16-21-26-35(2)27-28-39-29-30(35)22-17-14-11-10-12-15-18-25-33(36)40-32-24-20-19-23-31(32)34(37)38/h19-20,23-24,30H,3-18,21-22,25-29H2,1-2H3
InChIKeyAJHSJBHSMGFEDF-UHFFFAOYSA-N
MW559.83 g/mol
LogP7.23
Rot. Bonds23

About 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate

2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate (PubChem CID 23166411) has the molecular formula C34H57NO5 and a molecular weight of 559.83 g/mol. Its IUPAC name is 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate.

Molecular Properties

Compound Name2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate
PubChem CID23166411
Molecular FormulaC34H57NO5
Molecular Weight559.83 g/mol
Exact Mass559.42
IUPAC Name2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate
SMILESCCCCCCCCCCCC[N+]1(C)CCOCC1CCCCCCCCCC(=O)Oc1ccccc1C(=O)[O-]
InChIInChI=1S/C34H57NO5/c1-3-4-5-6-7-8-9-13-16-21-26-35(2)27-28-39-29-30(35)22-17-14-11-10-12-15-18-25-33(36)40-32-24-20-19-23-31(32)34(37)38/h19-20,23-24,30H,3-18,21-22,25-29H2,1-2H3
InChIKeyAJHSJBHSMGFEDF-UHFFFAOYSA-N
XLogP7.23
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.83
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate?
The IUPAC name of 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate (CID 23166411) is 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate.
What is the SMILES notation for 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate?
The canonical SMILES for 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate is CCCCCCCCCCCC[N+]1(C)CCOCC1CCCCCCCCCC(=O)Oc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate?
The InChIKey is AJHSJBHSMGFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57NO5/c1-3-4-5-6-7-8-9-13-16-21-26-35(2)27-28-39-29-30(35)22-17-14-11-10-12-15-18-25-33(36)40-32-24-20-19-23-31(32)34(37)38/h19-20,23-24,30H,3-18,21-22,25-29H2,1-2H3.
What are the key properties of 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate?
2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate has a molecular weight of 559.83 g/mol, XLogP of 7.23, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-dodecyl-4-methylmorpholin-4-ium-3-yl)decanoyloxy]benzoate is sourced from PubChem (CID 23166411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).