4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium

C16H20NO+ — CID 749500

IUPAC4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium
SMILESC=CC[N+]1(CC#Cc2ccccc2)CCOCC1
InChIInChI=1S/C16H20NO/c1-2-10-17(12-14-18-15-13-17)11-6-9-16-7-4-3-5-8-16/h2-5,7-8H,1,10-15H2/q+1
InChIKeyHRBTUPLVPCHJSB-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.07
Rot. Bonds3

About 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium

4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium (PubChem CID 749500) has the molecular formula C16H20NO+ and a molecular weight of 242.34 g/mol. Its IUPAC name is 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium.

Molecular Properties

Compound Name4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium
PubChem CID749500
Molecular FormulaC16H20NO+
Molecular Weight242.34 g/mol
Exact Mass242.15
IUPAC Name4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium
SMILESC=CC[N+]1(CC#Cc2ccccc2)CCOCC1
InChIInChI=1S/C16H20NO/c1-2-10-17(12-14-18-15-13-17)11-6-9-16-7-4-3-5-8-16/h2-5,7-8H,1,10-15H2/q+1
InChIKeyHRBTUPLVPCHJSB-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium?
The IUPAC name of 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium (CID 749500) is 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium.
What is the SMILES notation for 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium?
The canonical SMILES for 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium is C=CC[N+]1(CC#Cc2ccccc2)CCOCC1.
What is the InChIKey of 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium?
The InChIKey is HRBTUPLVPCHJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO/c1-2-10-17(12-14-18-15-13-17)11-6-9-16-7-4-3-5-8-16/h2-5,7-8H,1,10-15H2/q+1.
What are the key properties of 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium?
4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium has a molecular weight of 242.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylprop-2-ynyl)-4-prop-2-enylmorpholin-4-ium is sourced from PubChem (CID 749500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).