4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium

C23H26NO+ — CID 138373983

IUPAC4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
SMILESCc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C23H26NO/c1-21-11-13-23(14-12-21)10-6-16-24(17-19-25-20-18-24)15-5-9-22-7-3-2-4-8-22/h2-5,7-9,11-14H,15-20H2,1H3/q+1
InChIKeyZDDQNXYRVMXHMA-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.91
Rot. Bonds4

About 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium

4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium (PubChem CID 138373983) has the molecular formula C23H26NO+ and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
PubChem CID138373983
Molecular FormulaC23H26NO+
Molecular Weight332.47 g/mol
Exact Mass332.20
IUPAC Name4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
SMILESCc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C23H26NO/c1-21-11-13-23(14-12-21)10-6-16-24(17-19-25-20-18-24)15-5-9-22-7-3-2-4-8-22/h2-5,7-9,11-14H,15-20H2,1H3/q+1
InChIKeyZDDQNXYRVMXHMA-UHFFFAOYSA-N
XLogP3.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.91
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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Related Compounds

4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
CID 138373990
1-phenyl-4-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164683205
1-methyl-3-[(E)-5-phenylpent-4-en-1-ynyl]benzene
CID 164682760
4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide
CID 51055916
1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide
CID 12004710
1-[3-benzylidene-5-(4-methylphenyl)penta-1,4-diynyl]-4-methylbenzene
CID 101369756
4-[(2-chlorophenyl)methyl]-4-[3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-ynyl]morpholin-4-ium
CID 1426882
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
benzene;but-1-enylbenzene
CID 157481332
2-[(E)-2-(4-methylphenyl)ethenyl]-5-phenylpent-4-ynenitrile
CID 102516958
9,10-dimethylanthracene;1-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]benzene;1-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 159662189

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
The IUPAC name of 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium (CID 138373983) is 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium.
What is the SMILES notation for 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
The canonical SMILES for 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium is Cc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
The InChIKey is ZDDQNXYRVMXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26NO/c1-21-11-13-23(14-12-21)10-6-16-24(17-19-25-20-18-24)15-5-9-22-7-3-2-4-8-22/h2-5,7-9,11-14H,15-20H2,1H3/q+1.
What are the key properties of 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium has a molecular weight of 332.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium is sourced from PubChem (CID 138373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).