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115687-64-4 | 6-Oxa-3-thia-2,4-diazaoctadecanoic acid, 4-butyl-5-oxo-2-[2-(4-phenoxyphenoxy)ethyl]-, ethyl ester
CAS No: 115687-64-4 Catalog No: AG000GR7 MDL No:
Product Description
Catalog Number:
AG000GR7
Chemical Name:
6-Oxa-3-thia-2,4-diazaoctadecanoic acid, 4-butyl-5-oxo-2-[2-(4-phenoxyphenoxy)ethyl]-, ethyl ester
CAS Number:
115687-64-4
Molecular Formula:
C34H52N2O6S
Molecular Weight:
616.8515
IUPAC Name:
dodecyl N-butyl-N-[ethoxycarbonyl-[2-(4-phenoxyphenoxy)ethyl]amino]sulfanylcarbamate
InChI:
InChI=1S/C34H52N2O6S/c1-4-7-9-10-11-12-13-14-15-19-28-41-34(38)35(26-8-5-2)43-36(33(37)39-6-3)27-29-40-30-22-24-32(25-23-30)42-31-20-17-16-18-21-31/h16-18,20-25H,4-15,19,26-29H2,1-3H3
InChI Key:
GPQHYKZGJBJJBA-UHFFFAOYSA-N
SMILES:
CCCCN(C(=O)OCCCCCCCCCCCC)SN(C(=O)OCC)CCOc1ccc(cc1)Oc1ccccc1
Properties
Complexity:
700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
616.355g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
616.858g/mol
Monoisotopic Mass:
616.355g/mol
Rotatable Bond Count:
25
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.1
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