4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium

C14H16NO+ — CID 11046689

IUPAC4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium
SMILESCC(C#Cc1ccccc1)=[N+]1CCOCC1
InChIInChI=1S/C14H16NO/c1-13(15-9-11-16-12-10-15)7-8-14-5-3-2-4-6-14/h2-6H,9-12H2,1H3/q+1
InChIKeyNGHXULJWXBCIAR-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.54
Rot. Bonds

About 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium

4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium (PubChem CID 11046689) has the molecular formula C14H16NO+ and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium.

Molecular Properties

Compound Name4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium
PubChem CID11046689
Molecular FormulaC14H16NO+
Molecular Weight214.29 g/mol
Exact Mass214.12
IUPAC Name4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium
SMILESCC(C#Cc1ccccc1)=[N+]1CCOCC1
InChIInChI=1S/C14H16NO/c1-13(15-9-11-16-12-10-15)7-8-14-5-3-2-4-6-14/h2-6H,9-12H2,1H3/q+1
InChIKeyNGHXULJWXBCIAR-UHFFFAOYSA-N
XLogP1.54
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-diphenylprop-2-ynylidene)morpholin-4-ium
CID 11729581
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
3-methylpenta-3,4-dien-1-ynylbenzene
CID 11182723
2-phenylethynylbenzene;hydrofluoride
CID 158259923
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
N-[(4-hydroxyoxan-4-yl)methyl]-3-phenylprop-2-ynamide
CID 79488152
N-[4-(hydroxymethyl)oxan-4-yl]-3-phenylprop-2-ynamide
CID 104630641
(NE)-N-(4-phenylbut-3-yn-2-ylidene)hydroxylamine
CID 10920802
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
1,6-diphenylhex-3-en-1,5-diyne-3,4-dithiol
CID 72543052
2-phenylethynylbenzene;dihydrochloride
CID 174927104

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium?
The IUPAC name of 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium (CID 11046689) is 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium.
What is the SMILES notation for 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium?
The canonical SMILES for 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium is CC(C#Cc1ccccc1)=[N+]1CCOCC1.
What is the InChIKey of 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium?
The InChIKey is NGHXULJWXBCIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO/c1-13(15-9-11-16-12-10-15)7-8-14-5-3-2-4-6-14/h2-6H,9-12H2,1H3/q+1.
What are the key properties of 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium?
4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium has a molecular weight of 214.29 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylbut-3-yn-2-ylidene)morpholin-4-ium is sourced from PubChem (CID 11046689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).