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825648-22-4 | 1,2-Cyclohexanedicarboxylic acid, 2-bromo-2-nitro-1,3-propanediylbis[2-[(2-hydroxyethyl)tetradecylamino]ethyl] ester
CAS No: 825648-22-4 Catalog No: AG004Y39 MDL No:
Product Description
Catalog Number:
AG004Y39
Chemical Name:
1,2-Cyclohexanedicarboxylic acid, 2-bromo-2-nitro-1,3-propanediylbis[2-[(2-hydroxyethyl)tetradecylamino]ethyl] ester
CAS Number:
825648-22-4
Molecular Formula:
C47H88BrN3O8
Molecular Weight:
903.1209
IUPAC Name:
7-bromo-5,9-bis[2-hydroxyethyl(tetradecyl)amino]-7-nitro-3,11-dioxabicyclo[11.4.0]heptadecane-2,12-dione
InChI:
InChI=1S/C47H88BrN3O8/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-49(33-35-52)41-37-47(48,51(56)57)38-42(40-59-46(55)44-30-26-25-29-43(44)45(54)58-39-41)50(34-36-53)32-28-24-22-20-18-16-14-12-10-8-6-4-2/h41-44,52-53H,3-40H2,1-2H3
InChI Key:
IKGSNZFMCNYWGA-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCN(C1COC(=O)C2CCCCC2C(=O)OCC(CC(C1)(Br)[N+](=O)[O-])N(CCCCCCCCCCCCCC)CCO)CCO
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
901.575g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
903.138g/mol
Monoisotopic Mass:
901.575g/mol
Rotatable Bond Count:
32
Topological Polar Surface Area:
145A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
14.7
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