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88071-39-0 | 1,4,7,10,16,19,22-Heptaoxa-13,25-diazacycloheptacosane-13-aceticacid, 25-(2-methyl-1-oxooctyl)-
CAS No: 88071-39-0 Catalog No: AG004KKJ MDL No:
Product Description
Catalog Number:
AG004KKJ
Chemical Name:
1,4,7,10,16,19,22-Heptaoxa-13,25-diazacycloheptacosane-13-aceticacid, 25-(2-methyl-1-oxooctyl)-
CAS Number:
88071-39-0
Molecular Formula:
C29H56N2O10
Molecular Weight:
592.7623
IUPAC Name:
2-[25-(2-methyloctanoyl)-1,4,7,10,16,19,22-heptaoxa-13,25-diazacycloheptacos-13-yl]acetic acid
InChI:
InChI=1S/C29H56N2O10/c1-3-4-5-6-7-27(2)29(34)31-10-14-37-18-22-39-20-16-35-12-8-30(26-28(32)33)9-13-36-17-21-40-24-25-41-23-19-38-15-11-31/h27H,3-26H2,1-2H3,(H,32,33)
InChI Key:
BBIXRELBXZLCAS-UHFFFAOYSA-N
SMILES:
CCCCCCC(C(=O)N1CCOCCOCCOCCN(CCOCCOCCOCCOCC1)CC(=O)O)C
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
592.393g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
592.771g/mol
Monoisotopic Mass:
592.393g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6
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