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129744-24-7 | Indolizinium, octahydro-4-methyl-1-[[[(2E,4S,7E)-4,8,12-trimethyl-1-oxo-2,7,11-tridecatrien-1-yl]amino]methyl]-, (1S,4S,8aR)-
CAS No: 129744-24-7 Catalog No: AG000TN3 MDL No:
Product Description
Catalog Number:
AG000TN3
Chemical Name:
Indolizinium, octahydro-4-methyl-1-[[[(2E,4S,7E)-4,8,12-trimethyl-1-oxo-2,7,11-tridecatrien-1-yl]amino]methyl]-, (1S,4S,8aR)-
CAS Number:
129744-24-7
Molecular Formula:
C26H45N2O+
Molecular Weight:
401.6483
IUPAC Name:
(2E,4S,7E)-N-[[(1S,4S,8aR)-4-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-4-ium-1-yl]methyl]-4,8,12-trimethyltrideca-2,7,11-trienamide
InChI:
InChI=1S/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12+/t23-,24-,25+,28-/m0/s1
InChI Key:
IUUKDWXSYSAIGO-FECFPVQQSA-O
SMILES:
C[C@H](/C=C/C(=O)NC[C@@H]1CC[N@+]2([C@@H]1CCCC2)C)CC/C=C(/CCC=C(C)C)\C
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
2
Exact Mass:
401.353g/mol
Formal Charge:
1
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
401.659g/mol
Monoisotopic Mass:
401.353g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
29.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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