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100311-13-5 | Benzoic acid, 4-amino-2-propoxy-, 3-(diethylamino)propyl ester, hydrochloride (1:2)
CAS No: 100311-13-5 Catalog No: AG0001LX MDL No:
Product Description
Catalog Number:
AG0001LX
Chemical Name:
Benzoic acid, 4-amino-2-propoxy-, 3-(diethylamino)propyl ester, hydrochloride (1:2)
CAS Number:
100311-13-5
Molecular Formula:
C17H30Cl2N2O3
Molecular Weight:
381.3377
IUPAC Name:
3-(4-azaniumyl-2-propoxybenzoyl)oxypropyl-diethylazanium;dichloride
InChI:
InChI=1S/C17H28N2O3.2ClH/c1-4-11-21-16-13-14(18)8-9-15(16)17(20)22-12-7-10-19(5-2)6-3;;/h8-9,13H,4-7,10-12,18H2,1-3H3;2*1H
InChI Key:
IBCGTOOAMLYCQU-UHFFFAOYSA-N
SMILES:
CCCOc1cc(N)ccc1C(=O)OCCCN(CC)CC.Cl.Cl
Properties
Complexity:
308
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
380.163g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
381.338g/mol
Monoisotopic Mass:
380.163g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
67.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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