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115586-21-5

115586-21-5 | 1-Butanaminium, 2-hydroxy-N,N,N-trimethyl-4-oxo-4-[(2-sulfoethyl)amino]-, inner salt, (R)- (9CI)

CAS No: 115586-21-5 Catalog No: AG000G75 MDL No:

Product Description

Catalog Number:
AG000G75
Chemical Name:
1-Butanaminium, 2-hydroxy-N,N,N-trimethyl-4-oxo-4-[(2-sulfoethyl)amino]-, inner salt, (R)- (9CI)
CAS Number:
115586-21-5
Molecular Formula:
C9H20N2O5S
Molecular Weight:
268.3305
IUPAC Name:
2-[[(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoyl]amino]ethanesulfonate
InChI:
InChI=1S/C9H20N2O5S/c1-11(2,3)7-8(12)6-9(13)10-4-5-17(14,15)16/h8,12H,4-7H2,1-3H3,(H-,10,13,14,15,16)/t8-/m1/s1
InChI Key:
XOGRSOSTTBXAGJ-MRVPVSSYSA-N
SMILES:
O[C@@H](C[N+](C)(C)C)CC(=O)NCCS(=O)(=O)[O-]

Properties

Complexity:
328  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
268.109g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
268.328g/mol
Monoisotopic Mass:
268.109g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.3  

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