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7606-79-3 | 2-(6-methoxy-1,3-benzoxazol-2-yl)-1,3-dimethyl-1h-3,1-benzimidazol-3-ium methyl sulfate
CAS No: 7606-79-3 Catalog No: AG005SBS MDL No:MFCD00038241
Product Description
Catalog Number:
AG005SBS
Chemical Name:
2-(6-methoxy-1,3-benzoxazol-2-yl)-1,3-dimethyl-1h-3,1-benzimidazol-3-ium methyl sulfate
CAS Number:
7606-79-3
Molecular Formula:
C18H19N3O6S
Molecular Weight:
405.4250
MDL Number:
MFCD00038241
IUPAC Name:
2-acetamido-N-methylacetamide
InChI:
InChI=1S/C5H10N2O2/c1-4(8)7-3-5(9)6-2/h3H2,1-2H3,(H,6,9)(H,7,8)
InChI Key:
FJMAXCRRCJSCIE-UHFFFAOYSA-N
SMILES:
COS(=O)(=O)[O-].COc1ccc2c(c1)oc(n2)c1n(C)c2c([n+]1C)cccc2
Properties
Complexity:
122
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
130.074g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
130.147g/mol
Monoisotopic Mass:
130.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.6
Literature
| Title | Journal |
|---|---|
| Vibrational density of states of hydration water at biomolecular sites: hydrophobicity promotes low density amorphous ice behavior. | Journal of the American Chemical Society 20110406 |
| Barrierless proton transfer within short protonated peptides in the presence of water bridges. A density functional theory study. | The journal of physical chemistry. B 20110217 |
| Toward detecting the formation of a single helical turn by 2D IR cross peaks between the amide-I and -II modes. | The journal of physical chemistry. B 20090827 |
| Solvation dynamics of model peptides probed by terahertz spectroscopy. Observation of the onset of collective network motions. | Journal of the American Chemical Society 20090318 |
| Water hydrogen bond analysis on hydrophilic and hydrophobic biomolecule sites. | Physical chemistry chemical physics : PCCP 20080828 |
| Role of backbone-solvent interactions in determining conformational equilibria of intrinsically disordered proteins. | Journal of the American Chemical Society 20080611 |
| Single particle and collective hydration dynamics for hydrophobic and hydrophilic peptides. | The Journal of chemical physics 20070607 |
| Charge-transfer transitions in protein circular dichroism calculations. | Journal of the American Chemical Society 20060927 |
| Molecular view of water dynamics near model peptides. | The journal of physical chemistry. B 20050707 |
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