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74988-01-5 | Octadecanoic acid,9,12-diiodo-, calcium salt (2:1)
CAS No: 74988-01-5 Catalog No: AG005RP3 MDL No:
Product Description
Catalog Number:
AG005RP3
Chemical Name:
Octadecanoic acid,9,12-diiodo-, calcium salt (2:1)
CAS Number:
74988-01-5
Molecular Formula:
C36H66CaI4O4
Molecular Weight:
1110.6027
IUPAC Name:
calcium;9,12-diiodooctadecanoate
InChI:
InChI=1S/2C18H34I2O2.Ca/c2*1-2-3-4-8-11-16(19)14-15-17(20)12-9-6-5-7-10-13-18(21)22;/h2*16-17H,2-15H2,1H3,(H,21,22);/q;;+2/p-2
InChI Key:
KMDFGURWVNEJQG-UHFFFAOYSA-L
SMILES:
CCCCCCCCCCCCCCCCC(C(=O)[O-])(I)I.CCCCCCCCCCCCCCCCC(C(=O)[O-])(I)I.[Ca+2]
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1110.077g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1110.616g/mol
Monoisotopic Mass:
1110.077g/mol
Rotatable Bond Count:
30
Topological Polar Surface Area:
80.3A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
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