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84753-10-6 | CALCIUM(II) 3-[(OCTADECYLAMINO)CARBONYL]NONADEC-5-ENOATE
CAS No: 84753-10-6 Catalog No: AG004YAJ MDL No:
Product Description
Catalog Number:
AG004YAJ
Chemical Name:
CALCIUM(II) 3-[(OCTADECYLAMINO)CARBONYL]NONADEC-5-ENOATE
CAS Number:
84753-10-6
Molecular Formula:
C76H144CaN2O6
Molecular Weight:
1222.0444
IUPAC Name:
calcium;(E)-3-(octadecylcarbamoyl)nonadec-5-enoate
InChI:
InChI=1S/2C38H73NO3.Ca/c2*1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39-38(42)36(35-37(40)41)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2;/h2*29,31,36H,3-28,30,32-35H2,1-2H3,(H,39,42)(H,40,41);/q;;+2/p-2/b2*31-29+;
InChI Key:
NCOHZYLCJDBBNT-HYFGXEHFSA-L
SMILES:
CCCCCCCCCCCCCCCCCCNC(=O)C(CC(=O)[O-])CC=CCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCNC(=O)C(CC(=O)[O-])CC=CCCCCCCCCCCCCC.[Ca+2]
EC Number:
283-857-5
Properties
Complexity:
598
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
1221.065g/mol
Formal Charge:
0
Heavy Atom Count:
85
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
1222.074g/mol
Monoisotopic Mass:
1221.065g/mol
Rotatable Bond Count:
66
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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