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

C22H23BrNO+ — CID 138373990

IUPAC4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
SMILESBrc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H23BrNO/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/q+1
InChIKeyGPPWCSHCUNLKOV-UHFFFAOYSA-N
MW397.34 g/mol
LogP4.36
Rot. Bonds4

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

4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium (PubChem CID 138373990) has the molecular formula C22H23BrNO+ and a molecular weight of 397.34 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
PubChem CID138373990
Molecular FormulaC22H23BrNO+
Molecular Weight397.34 g/mol
Exact Mass396.10
IUPAC Name4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
SMILESBrc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C22H23BrNO/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/q+1
InChIKeyGPPWCSHCUNLKOV-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 54.36
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-(4-Bromobenzyl)morpholine
CID 783503
4-Pent-4-en-2-ynyl-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide
CID 12273833
4-(4-Bromophenethyl)morpholine
CID 12177801
4-[(5E)-5-[(4-bromophenyl)methylidene]-2-(cyclopenten-1-yl)cyclopenten-1-yl]morpholine
CID 5787351
Smssf-0512512
CID 749500
4-[1-(4-Bromophenyl)-3-phenylprop-2-ynyl]morpholine
CID 12101507
4-[3-(4-Bromophenyl)propyl]morpholine
CID 22179832
4-[1-(2-Bromophenyl)-3-phenylprop-2-ynyl]morpholine
CID 58350878
4,4-Bis(3-phenylprop-2-yn-1-yl)morpholin-4-ium
CID 3099873
4-[5-[(4-Bromophenyl)methylidene]-2-(cyclopenten-1-yl)cyclopenten-1-yl]morpholine
CID 3302078
4-Allyl-4-(3-phenyl-prop-2-yn-1-yl)morpholinium bromide
CID 12284257
4-(3-(4-Bromophenyl)-1-phenylprop-2-ynyl)morpholine
CID 129868793

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
The IUPAC name of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium (CID 138373990) is 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium.
What is the SMILES notation for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
The canonical SMILES for 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium is Brc1ccc(C#CC[N+]2(CC=Cc3ccccc3)CCOCC2)cc1.
What is the InChIKey of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
The InChIKey is GPPWCSHCUNLKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrNO/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/q+1.
What are the key properties of 4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium?
4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium has a molecular weight of 397.34 g/mol, XLogP of 4.36, 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 is sourced from PubChem (CID 138373990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).