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121657-65-6 | 1-Propanaminium, N,N,N-trimethyl-3-[(1-oxodocosyl)amino]-, methyl sulfate (1:1)
CAS No: 121657-65-6 Catalog No: AG0015HU MDL No:
Product Description
Catalog Number:
AG0015HU
Chemical Name:
1-Propanaminium, N,N,N-trimethyl-3-[(1-oxodocosyl)amino]-, methyl sulfate (1:1)
CAS Number:
121657-65-6
Molecular Formula:
C29H62N2O5S
Molecular Weight:
550.8780
IUPAC Name:
3-(docosanoylamino)propyl-trimethylazanium;methyl sulfate
InChI:
InChI=1S/C28H58N2O.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(31)29-26-24-27-30(2,3)4;1-5-6(2,3)4/h5-27H2,1-4H3;1H3,(H,2,3,4)
InChI Key:
DIJXCGXVGCADCI-UHFFFAOYSA-N
SMILES:
COS(=O)(=O)[O-].CCCCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C
UNII:
7MY9WEU70B
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
550.438g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
550.884g/mol
Monoisotopic Mass:
550.438g/mol
Rotatable Bond Count:
24
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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