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141181-03-5 | 2-Cyclobuten-1-one, 2,3-bis(dioctylamino)-4-thioxo-
CAS No: 141181-03-5 Catalog No: AG001G0K MDL No:
Product Description
Catalog Number:
AG001G0K
Chemical Name:
2-Cyclobuten-1-one, 2,3-bis(dioctylamino)-4-thioxo-
CAS Number:
141181-03-5
Molecular Formula:
C36H68N2OS
Molecular Weight:
577.0029
IUPAC Name:
2,3-bis(dioctylamino)-4-sulfanylidenecyclobut-2-en-1-one
InChI:
InChI=1S/C36H68N2OS/c1-5-9-13-17-21-25-29-37(30-26-22-18-14-10-6-2)33-34(36(40)35(33)39)38(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-32H2,1-4H3
InChI Key:
GMGWBBKWHYXCJV-UHFFFAOYSA-N
SMILES:
CCCCCCCCN(C1=C(C(=O)C1=S)N(CCCCCCCC)CCCCCCCC)CCCCCCCC
Properties
Complexity:
642
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
576.505g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
577.013g/mol
Monoisotopic Mass:
576.505g/mol
Rotatable Bond Count:
30
Topological Polar Surface Area:
55.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.5
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