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5070-04-2

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Basic Information
CAS No.: 5070-04-2
Name: audouine
Article Data: 4
Molecular Structure:
Molecular Structure of 5070-04-2 (audouine)
Formula: C7H18N6
Molecular Weight: 186.26
Synonyms: Guanidine,1,1'-pentamethylenedi- (7CI,8CI);1,5-Bis(guanidino)pentane;1,5-Diguanidinopentane;2,2'-Pentane-1,5-diyldiguanidine;Diamidinocadaverine;2-[5-(Diaminomethylideneamino)pentyl]guanidine;
Density: 1.31 g/cm3
Melting Point: 173 °C
Boiling Point: 415.3 °C at 760 mmHg
Flash Point: 205 °C
PSA: 123.80000
LogP: 1.50470
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Specification

The 1,3,5-Tris[3-(dimethylamino)propyl]hexahydro-1,3,5-triazine, with the CAS registry number 5070-04-2, is also known as 1,5-Bis(guanidino)pentane. This chemical's molecular formula is C7H18N6 and molecular weight is 186.26. What's more, its systematic name is 2,2'-pentane-1,5-diyldiguanidine.

Physical properties of 1,3,5-Tris[3-(dimethylamino)propyl]hexahydro-1,3,5-triazine are: (1)ACD/LogP: -1.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -4.14; (4)ACD/LogD (pH 7.4): -4.14; (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: 6; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 37.68 Å2; (13)Index of Refraction: 1.6; (14)Molar Refractivity: 48.57 cm3; (15)Molar Volume: 141.7 cm3; (16)Polarizability: 19.25×10-24cm3; (17)Surface Tension: 58.8 dyne/cm; (18)Density: 1.31 g/cm3; (19)Flash Point: 205 °C; (20)Enthalpy of Vaporization: 66.84 kJ/mol; (21)Boiling Point: 415.3 °C at 760 mmHg; (22)Vapour Pressure: 4.15E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C7H18N6/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H4,8,9,12)(H4,10,11,13)
(2)InChIKey: FIHKQNOFFQZHRM-UHFFFAOYSA-N
(3)Canonical SMILES: C(CCN=C(N)N)CCN=C(N)N