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921933-60-0 | 1,2,4-Benzotriazin-3-amine, N-hexyl-7-nitro-, 1,4-dioxide
CAS No: 921933-60-0 Catalog No: AG006FTQ MDL No:
Product Description
Catalog Number:
AG006FTQ
Chemical Name:
1,2,4-Benzotriazin-3-amine, N-hexyl-7-nitro-, 1,4-dioxide
CAS Number:
921933-60-0
Molecular Formula:
C13H17N5O4
Molecular Weight:
307.3052
IUPAC Name:
N-hexyl-7-nitro-1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
InChI:
InChI=1S/C13H17N5O4/c1-2-3-4-5-8-14-13-15-17(20)12-9-10(18(21)22)6-7-11(12)16(13)19/h6-7,9H,2-5,8H2,1H3,(H,14,15)
InChI Key:
XFOQPZNTAUYELC-UHFFFAOYSA-N
SMILES:
CCCCCCNc1n[n+]([O-])c2c([n+]1[O-])ccc(c2)[N+](=O)[O-]
Properties
Complexity:
367
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.128g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
307.31g/mol
Monoisotopic Mass:
307.128g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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