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Basic Information
CAS No.: 114747-45-4
Name: Technocolor Purple 3
Article Data: 7
Molecular Structure:
Molecular Structure of 114747-45-4 (Technocolor Purple 3)
Formula: C27H29N3O
Molecular Weight: 411.547
Synonyms: 1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine;Technocolor Purple 3;
Density: 1.22 g/cm3;
Melting Point: 228-230 °C
Boiling Point: 637.2 °C at 760 mmHg
Flash Point: 339.2 °C
PSA: 28.07000
LogP: 5.61430
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    6'-Piperidine-1,3,3-trimethylspiro(indoline-2,3'[3H]naphth[2,1-b][1,4]oxazine)

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Specification

The 1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine, with the CAS registry number 114747-45-4, is also known as 1,3-Dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine] and Technocolor Purple 3. This chemical's molecular formula is C27H29N3O and molecular weight is 411.54. What's more, its IUPAC name is 1',3',3'-Trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] and systematic name is called 1,3,3-Trimethyl-6'-piperidin-1-yl-1,3-dihydrospiro[indole-2,3'-naphtho[2,1-b][1,4]oxazine]. Classification code of 1,3,3-Trimethylindolino-6'-(1-piperidinyl)spironaphthoxazine is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].

Physical properties about this chemical are: (1) ACD/LogP: 5.16; (2) # of Rule of 5 Violations: 1; (3) ACD/LogD (pH 5.5): 4.16; (4) ACD/LogD (pH 7.4): 5.11; (5) ACD/BCF (pH 5.5): 493.97; (6) ACD/BCF (pH 7.4): 4380.96; (7) ACD/KOC (pH 5.5): 1537.83; (8) ACD/KOC (pH 7.4): 13638.95; (9) #H bond acceptors: 4; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 28.07 Å2; (13) Index of Refraction: 1.661; (14) Molar Refractivity: 124.55 cm3; (15) Molar Volume: 336.7 cm3; (16) Surface Tension: 47.1 dyne/cm; (17) Density: 1.22 g/cm3; (18) Flash Point: 339.2 °C; (19) Enthalpy of Vaporization: 94.13 kJ/mol; (20) Boiling Point: 637.2 °C at 760 mmHg; (21) Vapour Pressure: 3.89E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC1(C2=CC=CC=C2N(C13C=NC4=C(O3)C=C(C5=CC=CC=C54)N6CCCCC6)C)C
(2) InChI: InChI=1S/C27H29N3O/c1-26(2)21-13-7-8-14-22(21)29(3)27(26)18-28-25-20-12-
6-5-11-19(20)23(17-24(25)31-27)30-15-9-4-10-16-30/h5-8,11-14,17-18H,4,
9-10,15-16H2,1-3H3
(3) InChIKey: YAWJWXXKKHOMQT-UHFFFAOYSA-N