4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium

C22H22NO+ — CID 3099873

IUPAC4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium
SMILESC(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCOCC1
InChIInChI=1S/C22H22NO/c1-3-9-21(10-4-1)13-7-15-23(17-19-24-20-18-23)16-8-14-22-11-5-2-6-12-22/h1-6,9-12H,15-20H2/q+1
InChIKeyOYTHDFVBFKVFLK-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.94
Rot. Bonds2

About 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium

4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium (PubChem CID 3099873) has the molecular formula C22H22NO+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium.

Molecular Properties

Compound Name4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium
PubChem CID3099873
Molecular FormulaC22H22NO+
Molecular Weight316.42 g/mol
Exact Mass316.17
IUPAC Name4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium
SMILESC(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCOCC1
InChIInChI=1S/C22H22NO/c1-3-9-21(10-4-1)13-7-15-23(17-19-24-20-18-23)16-8-14-22-11-5-2-6-12-22/h1-6,9-12H,15-20H2/q+1
InChIKeyOYTHDFVBFKVFLK-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium?
The IUPAC name of 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium (CID 3099873) is 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium.
What is the SMILES notation for 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium?
The canonical SMILES for 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium is C(#Cc1ccccc1)C[N+]1(CC#Cc2ccccc2)CCOCC1.
What is the InChIKey of 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium?
The InChIKey is OYTHDFVBFKVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO/c1-3-9-21(10-4-1)13-7-15-23(17-19-24-20-18-23)16-8-14-22-11-5-2-6-12-22/h1-6,9-12H,15-20H2/q+1.
What are the key properties of 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium?
4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium has a molecular weight of 316.42 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3-phenylprop-2-ynyl)morpholin-4-ium is sourced from PubChem (CID 3099873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).