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101710-53-6 | Ethanaminium, 2-[[(diphenylamino)carbonyl]oxy]-N,N,N-triethyl-, iodide (1:1)
CAS No: 101710-53-6 Catalog No: AG00059H MDL No:
Product Description
Catalog Number:
AG00059H
Chemical Name:
Ethanaminium, 2-[[(diphenylamino)carbonyl]oxy]-N,N,N-triethyl-, iodide (1:1)
CAS Number:
101710-53-6
Molecular Formula:
C21H29IN2O2
Molecular Weight:
468.3716
IUPAC Name:
N,N-diphenylcarbamate;triethyl(2-hydroxyethyl)azanium;iodide
InChI:
InChI=1S/C13H11NO2.2C8H20NO.HI/c15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-4-9(5-2,6-3)7-8-10;/h1-10H,(H,15,16);2*10H,4-8H2,1-3H3;1H/q;2*+1;/p-2
InChI Key:
KDHOPHJVTGYNOA-UHFFFAOYSA-L
SMILES:
CC[N+](CCOC(=O)N(c1ccccc1)c1ccccc1)(CC)CC.[I-]
Properties
Complexity:
278
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
631.285g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
631.64g/mol
Monoisotopic Mass:
631.285g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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