(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate

C25H34ClN9O8S2 — CID 159321955

IUPAC(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate
SMILESCNc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].Cn1cc[n+](C)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C12H15N5.C11H12ClN4.2CH4O4S/c1-13-10-4-6-11(7-5-10)14-15-12-16(2)8-9-17(12)3;1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;2*1-6(3,4)5-2/h4-9H,1-3H3;3-8H,1-2H3;2*2H,1H3/q;+1;;/p-1
InChIKeyLDWMILKMZRMJOG-UHFFFAOYSA-M
MW688.19 g/mol
LogP1.70
Rot. Bonds7

About (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate

(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate (PubChem CID 159321955) has the molecular formula C25H34ClN9O8S2 and a molecular weight of 688.19 g/mol. Its IUPAC name is (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate.

Molecular Properties

Compound Name(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate
PubChem CID159321955
Molecular FormulaC25H34ClN9O8S2
Molecular Weight688.19 g/mol
Exact Mass687.17
IUPAC Name(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate
SMILESCNc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].Cn1cc[n+](C)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C12H15N5.C11H12ClN4.2CH4O4S/c1-13-10-4-6-11(7-5-10)14-15-12-16(2)8-9-17(12)3;1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;2*1-6(3,4)5-2/h4-9H,1-3H3;3-8H,1-2H3;2*2H,1H3/q;+1;;/p-1
InChIKeyLDWMILKMZRMJOG-UHFFFAOYSA-M
XLogP1.70
TPSA211.95 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate
CID 158737191
N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-propan-2-ylaniline
CID 58992134
(1,3-dimethylimidazol-1-ium-2-yl)-(4-methylphenyl)diazene
CID 58785058
chloromethane;(1,3-dimethylimidazol-1-ium-2-yl)-(4-methoxyphenyl)diazene
CID 145155356
chloromethane;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 143053640
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
5-chloro-2-N,4-N,6-N-tris[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-2-N,4-N,6-N-trimethylpyrimidine-2,4,6-triamine trichloride
CID 21099892
(1,3-dimethylimidazol-1-ium-2-yl)-(4-morpholin-4-ylphenyl)diazene;methyl sulfate
CID 145088074
3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[3-(trimethylazaniumyl)propyl]anilino]propyl-trimethylazanium;methanesulfonate;chloride
CID 162307904
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]ethyl-dimethylazanium
CID 143373718
2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline fluoride
CID 157479592
1-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]piperidin-4-ol perchlorate
CID 87902192

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate?
The IUPAC name of (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate (CID 159321955) is (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate.
What is the SMILES notation for (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate?
The canonical SMILES for (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate is CNc1ccc(/N=N/c2n(C)cc[n+]2C)cc1.CS(=O)(=O)O[O-].CS(=O)(=O)O[O-].Cn1cc[n+](C)c1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate?
The InChIKey is LDWMILKMZRMJOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N5.C11H12ClN4.2CH4O4S/c1-13-10-4-6-11(7-5-10)14-15-12-16(2)8-9-17(12)3;1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;2*1-6(3,4)5-2/h4-9H,1-3H3;3-8H,1-2H3;2*2H,1H3/q;+1;;/p-1.
What are the key properties of (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate?
(4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate has a molecular weight of 688.19 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(1,3-dimethylimidazol-1-ium-2-yl)diazene;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-methylaniline;methanesulfonoperoxoate is sourced from PubChem (CID 159321955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).