Metabolite N2-monodes-methylnizatidine
- Name
- N2-monodes-methylnizatidine
- Description
- Not Available
- Structure
Structure for N2-monodes-methylnizatidine
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 317.431
Monoisotopic: 317.098016257 - Chemical Formula
- C11H19N5O2S2
- InChI Key
- QDLSRAPBCBFIQC-UXBLZVDNSA-N
- InChI
- InChI=1S/C11H19N5O2S2/c1-12-5-11-15-9(8-20-11)7-19-4-3-14-10(13-2)6-16(17)18/h6,8,12-14H,3-5,7H2,1-2H3/b10-6+
- IUPAC Name
- methyl[(1E)-1-({2-[({2-[(methylamino)methyl]-1,3-thiazol-4-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl]amine
- SMILES
- CNCC1=NC(CSCCN\C(NC)=C\[N+]([O-])=O)=CS1
- Reactions
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-3930000000-f3c3448c731670756b2d - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.3955558 predictedDarkChem Lite v0.1.0 [M-H]- 162.62312 predictedDeepCCS 1.0 (2019) [M+H]+ 179.9075558 predictedDarkChem Lite v0.1.0 [M+H]+ 166.0755 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.3980558 predictedDarkChem Lite v0.1.0 [M+Na]+ 173.99019 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061168
- ChemSpider
- 13291165
- ChEBI
- 143311
- ZINC
- ZINC000021981283
- Predicted Properties
Property Value Source Water Solubility 0.0297 mg/mL ALOGPS logP -0.26 ALOGPS logP 0.39 Chemaxon logS -4 ALOGPS pKa (Strongest Basic) 7.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.12 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 90.54 m3·mol-1 Chemaxon Polarizability 34.01 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon