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Home > Nitro Compounds > 71205-42-0
71205-42-0 | 1,3,5-tributoxy-2,4,6-trinitrobenzene
CAS No: 71205-42-0 Catalog No: AG005KCF MDL No:
Product Description
Catalog Number:
AG005KCF
Chemical Name:
1,3,5-tributoxy-2,4,6-trinitrobenzene
CAS Number:
71205-42-0
Molecular Formula:
C18H27N3O9
Molecular Weight:
429.4217
IUPAC Name:
3-(2-methylbenzo[f][1,3]benzothiazol-3-ium-3-yl)propan-1-ol;bromide
InChI:
InChI=1S/C15H16NOS.BrH/c1-11-16(7-4-8-17)14-9-12-5-2-3-6-13(12)10-15(14)18-11;/h2-3,5-6,9-10,17H,4,7-8H2,1H3;1H/q+1;/p-1
InChI Key:
HXPFJRAFUJSRKN-UHFFFAOYSA-M
SMILES:
CCCCOc1c([N+](=O)[O-])c(OCCCC)c(c(c1[N+](=O)[O-])OCCCC)[N+](=O)[O-]
Properties
Complexity:
286
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.014g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
338.263g/mol
Monoisotopic Mass:
337.014g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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