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114310-97-3 | 4-Pyridinamine, N,N-dimethyl-, 1-oxide, hydrate (1:2)
CAS No: 114310-97-3 Catalog No: AG000B2C MDL No:
Product Description
Catalog Number:
AG000B2C
Chemical Name:
4-Pyridinamine, N,N-dimethyl-, 1-oxide, hydrate (1:2)
CAS Number:
114310-97-3
Molecular Formula:
C7H14N2O3
Molecular Weight:
174.1977
IUPAC Name:
N,N-dimethyl-1-oxidopyridin-1-ium-4-amine;dihydrate
InChI:
InChI=1S/C7H10N2O.2H2O/c1-8(2)7-3-5-9(10)6-4-7;;/h3-6H,1-2H3;2*1H2
InChI Key:
FHQHPSABWWDMPL-UHFFFAOYSA-N
SMILES:
CN(c1cc[n+](cc1)[O-])C.O.O
Properties
Complexity:
97.8
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.1g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
174.2g/mol
Monoisotopic Mass:
174.1g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
30.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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