(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate

C16H23N5O5S — CID 145088074

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H20N5O.CH4O4S/c1-18-7-8-19(2)15(18)17-16-13-3-5-14(6-4-13)20-9-11-21-12-10-20;1-5-6(2,3)4/h3-8H,9-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZIVLRLGWBPXALI-UHFFFAOYSA-M
MW397.46 g/mol
LogP1.19
Rot. Bonds4

About (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate

(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate (PubChem CID 145088074) has the molecular formula C16H23N5O5S and a molecular weight of 397.46 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
PubChem CID145088074
Molecular FormulaC16H23N5O5S
Molecular Weight397.46 g/mol
Exact Mass397.14
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
SMILESCOS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H20N5O.CH4O4S/c1-18-7-8-19(2)15(18)17-16-13-3-5-14(6-4-13)20-9-11-21-12-10-20;1-5-6(2,3)4/h3-8H,9-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyZIVLRLGWBPXALI-UHFFFAOYSA-M
XLogP1.19
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
CID 87902192
(1,3-dimethylimidazol-1-ium-2-yl)-[4-[4-[4-[(1-methylpyridin-1-ium-3-yl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 58978635
(1,3-dimethylimidazol-1-ium-2-yl)-[4-(4,4-dimethylpiperazin-4-ium-1-yl)phenyl]diazene diiodide
CID 87739139
2-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperazin-1-yl]ethanamine
CID 20741728
methyl sulfate;(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-piperidin-1-ylphenyl)diazene
CID 121366173
methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene
CID 91553214
(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate
CID 159321955
(4-morpholin-4-ylphenyl)-[4-(4-morpholin-4-ylphenyl)phenyl]diazene
CID 118528758
ethane;(4-methylphenyl)-[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazene
CID 157373423
(3,5-dimethyl-1,3-thiazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene
CID 121366200
(3-methyl-1,3-thiazol-3-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene chloride
CID 145088077
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate (CID 145088074) is (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate is COS(=O)(=O)[O-].Cn1cc[n+](C)c1/N=N/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate?
The InChIKey is ZIVLRLGWBPXALI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20N5O.CH4O4S/c1-18-7-8-19(2)15(18)17-16-13-3-5-14(6-4-13)20-9-11-21-12-10-20;1-5-6(2,3)4/h3-8H,9-12H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate?
(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate has a molecular weight of 397.46 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate is sourced from PubChem (CID 145088074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).