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100411-45-8 | Benzenemethanaminium, N-[2-[[(dibutylamino)carbonyl]oxy]ethyl]-N,N-diethyl-, bromide (1:1)
CAS No: 100411-45-8 Catalog No: AG0001YB MDL No:
Product Description
Catalog Number:
AG0001YB
Chemical Name:
Benzenemethanaminium, N-[2-[[(dibutylamino)carbonyl]oxy]ethyl]-N,N-diethyl-, bromide (1:1)
CAS Number:
100411-45-8
Molecular Formula:
C22H39BrN2O2
Molecular Weight:
443.4613
IUPAC Name:
benzyl-diethyl-(2-hydroxyethyl)azanium;N,N-dibutylcarbamate;bromide
InChI:
InChI=1S/2C13H22NO.C9H19NO2.BrH/c2*1-3-14(4-2,10-11-15)12-13-8-6-5-7-9-13;1-3-5-7-10(9(11)12)8-6-4-2;/h2*5-9,15H,3-4,10-12H2,1-2H3;3-8H2,1-2H3,(H,11,12);1H/q2*+1;;/p-2
InChI Key:
LSZYMBDIPHXWBT-UHFFFAOYSA-L
SMILES:
CCCCN(C(=O)OCC[N+](Cc1ccccc1)(CC)CC)CCCC.[Br-]
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
667.392g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
668.802g/mol
Monoisotopic Mass:
667.392g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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