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825648-23-5 | 1,2-Cyclohexanedicarboxylic acid, 2-bromo-2-nitro-1,3-propanediylbis[2-[[2-[(5-carboxy-1-oxopentyl)oxy]ethyl]tetradecylamino]ethyl] ester
CAS No: 825648-23-5 Catalog No: AG0052Z7 MDL No:
Product Description
Catalog Number:
AG0052Z7
Chemical Name:
1,2-Cyclohexanedicarboxylic acid, 2-bromo-2-nitro-1,3-propanediylbis[2-[[2-[(5-carboxy-1-oxopentyl)oxy]ethyl]tetradecylamino]ethyl] ester
CAS Number:
825648-23-5
Molecular Formula:
C59H104BrN3O14
Molecular Weight:
1159.3728
IUPAC Name:
6-[2-[[7-bromo-9-[2-(5-carboxypentanoyloxy)ethyl-tetradecylamino]-7-nitro-2,12-dioxo-3,11-dioxabicyclo[11.4.0]heptadecan-5-yl]-tetradecylamino]ethoxy]-6-oxohexanoic acid
InChI:
InChI=1S/C59H104BrN3O14/c1-3-5-7-9-11-13-15-17-19-21-23-31-39-61(41-43-74-55(68)37-29-27-35-53(64)65)49-45-59(60,63(72)73)46-50(48-77-58(71)52-34-26-25-33-51(52)57(70)76-47-49)62(42-44-75-56(69)38-30-28-36-54(66)67)40-32-24-22-20-18-16-14-12-10-8-6-4-2/h49-52H,3-48H2,1-2H3,(H,64,65)(H,66,67)
InChI Key:
CVUIXVDEYHTCPF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCN(C1COC(=O)C2CCCCC2C(=O)OCC(CC(C1)(Br)[N+](=O)[O-])N(CCOC(=O)CCCCC(=O)O)CCCCCCCCCCCCCC)CCOC(=O)CCCCC(=O)O
Properties
Complexity:
1530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1157.67g/mol
Formal Charge:
0
Heavy Atom Count:
77
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
1159.392g/mol
Monoisotopic Mass:
1157.67g/mol
Rotatable Bond Count:
46
Topological Polar Surface Area:
232A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
11.6
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