Name: 1400 W DIHYDROCHLORIDE, 96
SKU: 214358-33-5

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Basic Information

Molecular Structure:
CAS No.:	214358-33-5
Name:	1400 W DIHYDROCHLORIDE, 96

Formula:	C₁₀H₁₇N₃
Molecular Weight:	179.261
Synonyms:	1-Aminoethylidene-[[3-(azaniumylmethyl)phenyl]methyl]azanium;
Melting Point:	208 °C
Boiling Point:	329 °C at 760 mmHg
Flash Point:	152.7 °C
Safety:	22-24/25
PSA:	61.90000
LogP:	4.02700

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Specification

The CAS registry number of [3-(1-Aminoethylideneazaniumylmethyl)phenyl]methylazanium is 214358-33-5. This chemical is also named as ZINC03951312. In addition, its molecular formula is C₁₀H₁₇N₃ and molecular weight is 179.261. Its IUPAC name is called 1-aminoethylidene-[[3-(azaniumylmethyl)phenyl]methyl]azanium.

Physical properties about [3-(1-Aminoethylideneazaniumylmethyl)phenyl]methylazanium are: (1)ACD/LogP: 0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.92; (4)ACD/LogD (pH 7.4): -3.46; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Flash Point: 152.7 °C; (13)Enthalpy of Vaporization: 57.14 kJ/mol; (14)Boiling Point: 329 °C at 760 mmHg; (15)Vapour Pressure: 0.000183 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1C[NH3+])C\[NH+]=C(\N)C
(2)InChI: InChI=1/C10H15N3/c1-8(12)13-7-10-4-2-3-9(5-10)6-11/h2-5H,6-7,11H2,1H3,(H2,12,13)/p+2 CopyCopied
(3)InChIKey: RODUKNYOEVZQPR-SKRXCDHZAV