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139653-33-1 | 1-Dodecanaminium, N,N-didodecyl-N-methyl-, carbonate (1:1)
CAS No: 139653-33-1 Catalog No: AG001BGD MDL No:
Product Description
Catalog Number:
AG001BGD
Chemical Name:
1-Dodecanaminium, N,N-didodecyl-N-methyl-, carbonate (1:1)
CAS Number:
139653-33-1
Molecular Formula:
C38H79NO3
Molecular Weight:
598.0388
IUPAC Name:
hydrogen carbonate;tridodecyl(methyl)azanium
InChI:
InChI=1S/C37H78N.CH2O3/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;2-1(3)4/h5-37H2,1-4H3;(H2,2,3,4)/q+1;/p-1
InChI Key:
UHZSJDRGGRRIMH-UHFFFAOYSA-M
SMILES:
[O-]C(=O)O.CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)C
Properties
Complexity:
382
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
597.606g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
598.054g/mol
Monoisotopic Mass:
597.606g/mol
Rotatable Bond Count:
33
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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