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65059-61-2

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Basic Information
CAS No.: 65059-61-2
Name: [2-[bis(2-hydroxypropyl)amino]ethyl]bis(2-hydroxypropyl)(methyl)ammonium methyl sulphate, dioleate (ester)
Molecular Structure:
Molecular Structure of 65059-61-2 ([2-[bis(2-hydroxypropyl)amino]ethyl]bis(2-hydroxypropyl)(methyl)ammonium methyl sulphate, dioleate (ester))
Formula: C52H102N2O10S
Molecular Weight: 947.4387
Synonyms: 1-Propanaminium, N-(2-(bis(2-hydroxypropyl)amino)ethyl)-2-hydroxy-N-(2-hydroxypropyl)-N-methyl-, di-(9Z)-9-octadecenoate (ester), methyl sulfate (salt);
EINECS: 265-339-0
PSA: 171.11000
LogP: 12.60880
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Specification

The (2-(Bis(2-hydroxypropyl)amino)ethyl)bis(2-hydroxypropyl)(methyl)ammonium methyl sulphate, dioleate (ester), with the CAS registry number 65059-61-2, is also known as 1-Propanaminium, N-(2-(bis(2-hydroxypropyl)amino)ethyl)-2-hydroxy-N-(2-hydroxypropyl)-N-methyl-, di-(9Z)-9-octadecenoate (ester), methyl sulfate (1:1). Its EINECS registry number is 265-339-0. This chemical's molecular formula is C52H102N2O10S and molecular weight is 947.4387. What's more, its systematic name is 2-Hydroxy-N-{2-[(2-hydroxypropyl){2-[(9E)-octadec-9-enoyloxy]propyl}amino]ethyl}-N-methyl-N-{2-[(10E)-octadec-10-enoyloxy]propyl}propan-1-aminium methyl sulfate.

Physical properties about (2-(Bis(2-hydroxypropyl)amino)ethyl)bis(2-hydroxypropyl)(methyl)ammonium methyl sulphate, dioleate (ester) are: (1)ACD/LogP: 11.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.27; (4)ACD/LogD (pH 7.4): 11.28; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 47; (12)Polar Surface Area: 74.3 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-]S(=O)(=O)OC.O=C(OC(C)C[N+](CC(O)C)(C)CCN(CC(O)C)CC(OC(=O)CCCCCCC/C=C/CCCCCCCC)C)CCCCCCCC/C=C/CCCCCCC
(2) InChI: InChI=1/C51H99N2O6.CH4O4S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-50(56)58-48(5)43-52(42-46(3)54)40-41-53(7,44-47(4)55)45-49(6)59-51(57)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2;1-5-6(2,3)4/h21-24,46-49,54-55H,8-20,25-45H2,1-7H3;1H3,(H,2,3,4)/q+1;/p-1/b23-21+,24-22+;
(3) InChIKey: TWNJSZBYPPKSFE-RHHQELCSBK