2-((Methoxycarbonylamino)-(2-nitro-5-(n-propylthio)phenylimino)methylamino)ethansulfonic acid
Basic information
- CAS
100098-41-7- Standard SMILES
CCCSc1ccc([N+](=O)[O-])c(N=CNOS(=O)(=O)CCNC(=O)OC)c1.NC(CO)(CO)CO- InChIKey
CFPLEHFJBFUXGU-UHFFFAOYSA-N- Molecular formula
- C18H31N5O10S2
- Average molar mass
- 541.6 g/mol
- Monoisotopic mass
- 541.15123455
Names & identifiers
- Preferred name
- 2-((Methoxycarbonylamino)-(2-nitro-5-(n-propylthio)phenylimino)methylamino)ethansulfonic acid
- IUPAC
- 2-amino-2-(hydroxymethyl)propane-1,3-diol;[(2-nitro-5-propylsulfanylphenyl)iminomethylamino] 2-(methoxycarbonylamino)ethanesulfonate
- English name
- 2-((methoxycarbonylamino)-(2-nitro-5-(n-propylthio)phenylimino)methylamino)ethansulfonic acid
- Molecular formula
- C18H31N5O10S2
- Molecular weight
- 541.59
Names & synonyms
Mca tris salt100098-41-72-((Methoxycarbonylamino)-(2-nitro-5-(n-propylthio)phenylimino)methylamino)ethansulfonic acidRefChem:83756DTXSID609052042-amino-2-(hydroxymethyl)propane-1,3-diol;[(2-nitro-5-propylsulfanylphenyl)iminomethylamino] 2-(methoxycarbonylamino)ethanesulfonateMethyl hydrogen [2-({[({[2-nitro-5-(propylsulfanyl)phenyl]imino}methyl)amino]oxy}sulfonyl)ethyl]carbonimidate--2-amino-2-(hydroxymethyl)propane-1,3-diol (1/1)[(2-nitro-5-propylsulfanylphenyl)iminomethylamino] 2-(methoxycarbonylamino)ethanesulfonate
Database identifiers
- CAS
100098-41-7- PubChem CID
- 127477
- DTXSID
DTXSID60905204
Properties
Computed structural properties
- Topological polar surface area
- 272 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 14
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 658
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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