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68128-59-6

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Basic Information
CAS No.: 68128-59-6
Name: diammonium 4-(octadecylamino)-4-oxo-2(or 3)-sulphonatobutyrate
Molecular Structure:
Molecular Structure of 68128-59-6 (diammonium 4-(octadecylamino)-4-oxo-2(or 3)-sulphonatobutyrate)
Formula: C22H49N3O6S
Molecular Weight: 483.706
Synonyms: azane; 3-(octadecylcarbamoyl)-2-sulfo-propanoic acid;Diammonium 4-(octadecylamino)-4-oxo-2(or 3)-sulphonatobutyrate;Butanoic acid, 4-(octadecylamino)-4-oxosulfo-, diammonium salt;Diammonium N-octadecyl sulfosuccinamate;Diammonium octadecyl sulfosuccinamate;
EINECS: 268-577-3
Boiling Point: 714.6 °C at 760 mmHg
Flash Point: 386 °C
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Specification

The CAS register number of N-Octadecylsulfosuccinamic acid, diammonium salt is 68128-59-6. It also can be called as Diammonium 4-(octadecylamino)-4-oxo-2(or 3)-sulphonatobutyrate and the systematic name about this chemical is 4-(octadecylamino)-4-oxo-2-sulfobutanoic acid diammoniate. The molecular formula about this chemical is C22H49N3O6S and the molecular weight is 483.706.

Physical properties about N-Octadecylsulfosuccinamic acid, diammonium salt are: (1)ACD/LogP: 6.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.93; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 1.38; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.23; (8)ACD/KOC (pH 7.4): 1.44; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 98.36 Å2; (13)Flash Point: 386 °C; (14)Enthalpy of Vaporization: 113.76 kJ/mol; (15)Boiling Point: 714.6 °C at 760 mmHg; (16)Vapour Pressure: 2.42E-22 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(CC(=O)NCCCCCCCCCCCCCCCCCC)S(=O)(=O)O.N.N
(2)InChI: InChI=1/C22H43NO6S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);2*1H3
(3)InChIKey: AZABEHRCEKKHKP-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C22H43NO6S.2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(24)19-20(22(25)26)30(27,28)29;;/h20H,2-19H2,1H3,(H,23,24)(H,25,26)(H,27,28,29);2*1H3
(5)Std. InChIKey: AZABEHRCEKKHKP-UHFFFAOYSA-N