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113812-15-0

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Basic Information
CAS No.: 113812-15-0
Name: N1,N12-DIETHYLSPERMINE TETRAHYDROCHLORIDE
Molecular Structure:
Molecular Structure of 113812-15-0 (N1,N12-DIETHYLSPERMINE TETRAHYDROCHLORIDE)
Formula: C14H34N4.4ClH
Molecular Weight: 404.295
Synonyms: 1,4-Butanediamine,N,N'-bis[3-(ethylamino)propyl]-, tetrahydrochloride (9CI);
Boiling Point: 368.4 °C at 760 mmHg
Flash Point: 178.4 °C
Appearance: white crystalline solid
PSA: 48.12000
LogP: 5.71660
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Specification

The 1,4-Butanediamine,N1,N4-bis[3-(ethylamino)propyl]-, hydrochloride (1:4), with its CAS registry number 113812-15-0, has the systematic name of N,N'-bis[3-(ethylammonio)propyl]butane-1,4-diaminium tetrachloride. And it has the molecular formula of C14H34N4.4ClH and the molecular weight of 404.29. Besides, this chemical belongs to the product categories which include Miscellaneous Enzyme.

The characteristics of 1,4-Butanediamine,N1,N4-bis[3-(ethylamino)propyl]-, hydrochloride (1:4) are as follows: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 15; (6)Polar Surface Area: 0 Å2; (7)Flash Point: 178.4 °C; (8)Enthalpy of Vaporization: 61.5 kJ/mol; (9)Boiling Point: 368.4 °C at 760 mmHg; (10)Vapour Pressure: 1.28E-05 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:[Cl-].[Cl-].[Cl-].[Cl-].C(C[NH2+]CCC[NH2+]CC)CC[NH2+]CCC[NH2+]CC
(2)InChI:InChI=1/C14H34N4.4ClH/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2;;;;/h15-18H,3-14H2,1-2H3;4*1H (3)InChIKey:SCYOBNRPMHJGLB-UHFFFAOYAB
(4)Std. InChI:InChI=1S/C14H34N4.4ClH/c1-3-15-11-7-13-17-9-5-6-10-18-14-8-12-16-4-2;;;;/h15-18H,3-14H2,1-2H3;4*1H
(5)Std. InChIKey:SCYOBNRPMHJGLB-UHFFFAOYSA-N