4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide

C20H21BrN2O3 — CID 51055916

IUPAC4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide
SMILESO=[N+]([O-])c1ccc(C[N+]2(CC#Cc3ccccc3)CCOCC2)cc1.[Br-]
InChIInChI=1S/C20H21N2O3.BrH/c23-21(24)20-10-8-19(9-11-20)17-22(13-15-25-16-14-22)12-4-7-18-5-2-1-3-6-18;/h1-3,5-6,8-11H,12-17H2;1H/q+1;/p-1
InChIKeyGOZCAYBYUJVGDB-UHFFFAOYSA-M
MW417.30 g/mol
LogP-0.00
Rot. Bonds4

About 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide

4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide (PubChem CID 51055916) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide
PubChem CID51055916
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide
SMILESO=[N+]([O-])c1ccc(C[N+]2(CC#Cc3ccccc3)CCOCC2)cc1.[Br-]
InChIInChI=1S/C20H21N2O3.BrH/c23-21(24)20-10-8-19(9-11-20)17-22(13-15-25-16-14-22)12-4-7-18-5-2-1-3-6-18;/h1-3,5-6,8-11H,12-17H2;1H/q+1;/p-1
InChIKeyGOZCAYBYUJVGDB-UHFFFAOYSA-M
XLogP-0.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-nitrophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340877
1,1-bis(3-phenylprop-2-ynyl)pyrrolidin-1-ium bromide
CID 12004710
1-(4-nitrophenyl)-4-(3-phenylprop-2-ynyl)piperazin-4-ium
CID 7366059
(2S)-1-[1-[(4-nitrophenyl)methyl]pyrrolidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798749
4-[3-(4-bromophenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
CID 138373990
4-[3-(4-methylphenyl)prop-2-ynyl]-4-(3-phenylprop-2-enyl)morpholin-4-ium
CID 138373983
(2R)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798764
(2S)-1-[1-[(4-nitrophenyl)methyl]azepan-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 100798767
4-nitro-N-(3-phenylprop-2-ynyl)benzamide
CID 51325780
2-(1-morpholin-4-ium-4-yl-3-phenylprop-2-ynyl)-4-nitrophenol
CID 4644742
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
[1-[(4-nitrophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 87635881

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide?
The IUPAC name of 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide (CID 51055916) is 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide.
What is the SMILES notation for 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide?
The canonical SMILES for 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide is O=[N+]([O-])c1ccc(C[N+]2(CC#Cc3ccccc3)CCOCC2)cc1.[Br-].
What is the InChIKey of 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide?
The InChIKey is GOZCAYBYUJVGDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2O3.BrH/c23-21(24)20-10-8-19(9-11-20)17-22(13-15-25-16-14-22)12-4-7-18-5-2-1-3-6-18;/h1-3,5-6,8-11H,12-17H2;1H/q+1;/p-1.
What are the key properties of 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide?
4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide has a molecular weight of 417.30 g/mol, XLogP of -0.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methyl]-4-(3-phenylprop-2-ynyl)morpholin-4-ium bromide is sourced from PubChem (CID 51055916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).