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23474-99-9 | Guanidine, [(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-, sulfate (2:1) (8CI)
CAS No: 23474-99-9 Catalog No: AG002NCV MDL No:
Product Description
Catalog Number:
AG002NCV
Chemical Name:
Guanidine, [(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-, sulfate (2:1) (8CI)
CAS Number:
23474-99-9
Molecular Formula:
C22H32N6O8S
Molecular Weight:
540.5899
IUPAC Name:
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)guanidine;sulfuric acid
InChI:
InChI=1S/2C11H15N3O2.H2O4S/c2*12-11(13)14-7-8-2-3-9-10(6-8)16-5-1-4-15-9;1-5(2,3)4/h2*2-3,6H,1,4-5,7H2,(H4,12,13,14);(H2,1,2,3,4)
InChI Key:
OFXLSJJXQKLJSU-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)O.NC(=NCc1ccc2c(c1)OCCCO2)N.NC(=NCc1ccc2c(c1)OCCCO2)N
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
540.2g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
540.592g/mol
Monoisotopic Mass:
540.2g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
249A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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