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

C22H23Br2NO — CID 138373989

IUPAC4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide
SMILESBrc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1.[Br-]
InChIInChI=1S/C22H23BrNO.BrH/c23-22-12-10-21(11-13-22)9-5-15-24(16-18-25-19-17-24)14-4-8-20-6-2-1-3-7-20;/h1-4,6-8,10-13H,14-19H2;1H/q+1;/p-1
InChIKeyHDAHRPIUCIOHHI-UHFFFAOYSA-M
MW477.24 g/mol
LogP1.37
Rot. Bonds4

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

4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide (PubChem CID 138373989) has the molecular formula C22H23Br2NO and a molecular weight of 477.24 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide
PubChem CID138373989
Molecular FormulaC22H23Br2NO
Molecular Weight477.24 g/mol
Exact Mass475.01
IUPAC Name4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide
SMILESBrc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1.[Br-]
InChIInChI=1S/C22H23BrNO.BrH/c23-22-12-10-21(11-13-22)9-5-15-24(16-18-25-19-17-24)14-4-8-20-6-2-1-3-7-20;/h1-4,6-8,10-13H,14-19H2;1H/q+1;/p-1
InChIKeyHDAHRPIUCIOHHI-UHFFFAOYSA-M
XLogP1.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.24
LogP ≤ 51.37
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-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide?
The IUPAC name of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide (CID 138373989) is 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide.
What is the SMILES notation for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide?
The canonical SMILES for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide is Brc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1.[Br-].
What is the InChIKey of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide?
The InChIKey is HDAHRPIUCIOHHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23BrNO.BrH/c23-22-12-10-21(11-13-22)9-5-15-24(16-18-25-19-17-24)14-4-8-20-6-2-1-3-7-20;/h1-4,6-8,10-13H,14-19H2;1H/q+1;/p-1.
What are the key properties of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide?
4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide has a molecular weight of 477.24 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium bromide is sourced from PubChem (CID 138373989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).