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25995-16-8 | Piperidine, 1-[8-(1,4,5,6,7,7-hexachloro-3-octylbicyclo[2.2.1]hept-5-en-2-yl)-1-oxooctyl]-2-methyl- (9CI)
CAS No: 25995-16-8 Catalog No: AG002RBX MDL No:
Product Description
Catalog Number:
AG002RBX
Chemical Name:
Piperidine, 1-[8-(1,4,5,6,7,7-hexachloro-3-octylbicyclo[2.2.1]hept-5-en-2-yl)-1-oxooctyl]-2-methyl- (9CI)
CAS Number:
25995-16-8
Molecular Formula:
C29H45Cl6NO
Molecular Weight:
636.3917
IUPAC Name:
8-(1,4,5,6,7,7-hexachloro-3-octyl-2-bicyclo[2.2.1]hept-5-enyl)-1-(2-methylpiperidin-1-yl)octan-1-one
InChI:
InChI=1S/C29H45Cl6NO/c1-3-4-5-6-8-11-17-22-23(28(33)26(31)25(30)27(22,32)29(28,34)35)18-12-9-7-10-13-19-24(37)36-20-15-14-16-21(36)2/h21-23H,3-20H2,1-2H3
InChI Key:
JFSLNIDMYFPTDL-UHFFFAOYSA-N
SMILES:
CCCCCCCCC1C(CCCCCCCC(=O)N2CCCCC2C)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
NSC Number:
126179
Properties
Complexity:
803
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
635.16g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
636.385g/mol
Monoisotopic Mass:
633.163g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
20.3A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
11.2
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