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921933-43-9 | 1,2,4-Benzotriazin-3-amine, N-hexyl-, 1,4-dioxide
CAS No: 921933-43-9 Catalog No: AG006FTV MDL No:
Product Description
Catalog Number:
AG006FTV
Chemical Name:
1,2,4-Benzotriazin-3-amine, N-hexyl-, 1,4-dioxide
CAS Number:
921933-43-9
Molecular Formula:
C13H18N4O2
Molecular Weight:
262.3076
IUPAC Name:
N-hexyl-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
InChI:
InChI=1S/C13H18N4O2/c1-2-3-4-7-10-14-13-15-17(19)12-9-6-5-8-11(12)16(13)18/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)
InChI Key:
TZRXJDDCXHEJRG-UHFFFAOYSA-N
SMILES:
CCCCCCNc1n[n+]([O-])c2c([n+]1[O-])cccc2
Properties
Complexity:
267
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.143g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
262.313g/mol
Monoisotopic Mass:
262.143g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
75.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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