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135-22-8

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Basic Information
CAS No.: 135-22-8
Name: 3,3'-Methylenebis[1-(1-piperidinylmethyl)-1H-indole]
Molecular Structure:
Molecular Structure of 135-22-8 (3,3'-Methylenebis[1-(1-piperidinylmethyl)-1H-indole])
Formula: C29H36N4
Molecular Weight: 440.632
Synonyms: Indole,3,3'-methylenebis[1-(piperidinomethyl)- (7CI,8CI);
Density: 1.18 g/cm3
Boiling Point: 617.9 °C at 760 mmHg
Flash Point: 327.5 °C
PSA: 16.34000
LogP: 5.94940
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Specification

This chemical is called 3,3'-Methylenebis(1-(piperidinomethyl)indole), and its systematic name is 3,3'-methanediylbis[1-(piperidin-1-ylmethyl)-1H-indole]. With the molecular formula of C29H36N4, its molecular weight is 440.69. The CAS registry number of this chemical is 135-22-8.

Other characteristics of the 3,3'-Methylenebis(1-(piperidinomethyl)indole) can be summarised as followings: (1)ACD/LogP: 6.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.81; (4)ACD/LogD (pH 7.4): 3.8; (5)ACD/BCF (pH 5.5): 8.34; (6)ACD/BCF (pH 7.4): 81.37; (7)ACD/KOC (pH 5.5): 10.88; (8)ACD/KOC (pH 7.4): 106.15; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 16.34 Å2; (13)Index of Refraction: 1.658; (14)Molar Refractivity: 136.73 cm3; (15)Molar Volume: 371 cm3; (16)Polarizability: 54.2×10-24cm3; (17)Surface Tension: 48.9 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 327.5 °C; (20)Enthalpy of Vaporization: 91.62 kJ/mol; (21)Boiling Point: 617.9 °C at 760 mmHg; (22)Vapour Pressure: 3.39E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: c2n(c1ccccc1c2Cc4c3ccccc3n(c4)CN5CCCCC5)CN6CCCCC6
2.InChI: InChI=1/C29H36N4/c1-7-15-30(16-8-1)22-32-20-24(26-11-3-5-13-28(26)32)19-25-21-33(23-31-17-9-2-10-18-31)29-14-6-4-12-27(25)29/h3-6,11-14,20-21H,1-2,7-10,15-19,22-23H2
3.InChIKey: QDDZNCHAEUZCPL-UHFFFAOYAF

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo intraperitoneal 30mg/kg (30mg/kg)   Acta Physiologica Academiae Scientiarum Hungaricae. Vol. 29, Pg. 299, 1966.
Link to PubMed
mouse LD50 subcutaneous 400mg/kg (400mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

BEHAVIORAL: FLUID INTAKE		 Acta Physiologica Academiae Scientiarum Hungaricae. Vol. 29, Pg. 299, 1966.
Link to PubMed