1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,3-dihydro-1H-inden-1-yl)-3-(dimethylamino)propanamide;2,4,6-trinitrophenol

2.1.2 InChI

InChI=1S/C14H20N2O.C6H3N3O7/c1-16(2)10-9-14(17)15-13-8-7-11-5-3-4-6-12(11)13;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-6,13H,7-10H2,1-2H3,(H,15,17);1-2,10H

2.1.3 InChI Key

UYXSBDKJZLNNCT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCC(=O)NC1CCC2=CC=CC=C12.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 6520-56-5

2. 1-indanamine, N-(2-dimethylaminopropionyl)-, Picrate

3. Dtxsid20983785

4. N-(2,3-dihydro-1h-inden-1-yl)-3-(dimethylamino)propanimidic Acid--2,4,6-trinitrophenol (1/1)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₃N₅O₈
Molecular Weight	461.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	461.15466271 g/mol
Monoisotopic Mass	461.15466271 g/mol
Topological Polar Surface Area	190 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	557
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

N-(2-Dimethylaminopropionyl)-1-Indanamine Picrate

N-(2-Dimethylaminopropionyl)-1-Indanamine Picrate

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