(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride

C16H20ClNO3 — CID 21233695

IUPAC(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride
SMILESCC(=O)OC(C#CC[NH+]1CCOCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C16H19NO3.ClH/c1-14(18)20-16(15-6-3-2-4-7-15)8-5-9-17-10-12-19-13-11-17;/h2-4,6-7,16H,9-13H2,1H3;1H
InChIKeyOKGAJTAWYJDAGV-UHFFFAOYSA-N
MW309.79 g/mol
LogP-2.79
Rot. Bonds3

About (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride

(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride (PubChem CID 21233695) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride.

Molecular Properties

Compound Name(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride
PubChem CID21233695
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride
SMILESCC(=O)OC(C#CC[NH+]1CCOCC1)c1ccccc1.[Cl-]
InChIInChI=1S/C16H19NO3.ClH/c1-14(18)20-16(15-6-3-2-4-7-15)8-5-9-17-10-12-19-13-11-17;/h2-4,6-7,16H,9-13H2,1H3;1H
InChIKeyOKGAJTAWYJDAGV-UHFFFAOYSA-N
XLogP-2.79
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 5-2.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride?
The IUPAC name of (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride (CID 21233695) is (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride.
What is the SMILES notation for (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride?
The canonical SMILES for (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride is CC(=O)OC(C#CC[NH+]1CCOCC1)c1ccccc1.[Cl-].
What is the InChIKey of (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride?
The InChIKey is OKGAJTAWYJDAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.ClH/c1-14(18)20-16(15-6-3-2-4-7-15)8-5-9-17-10-12-19-13-11-17;/h2-4,6-7,16H,9-13H2,1H3;1H.
What are the key properties of (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride?
(4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride has a molecular weight of 309.79 g/mol, XLogP of -2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-ium-4-yl-1-phenylbut-2-ynyl) acetate chloride is sourced from PubChem (CID 21233695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).