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CAS No.: | 94160-23-3 |
---|---|
Name: | diethylmethyl[3-[(1-oxooctadecyl)amino]propyl]ammonium chloride |
Molecular Structure: | |
Formula: | C26H55ClN2O |
Molecular Weight: | 447.1807 |
Synonyms: | 1-Propanaminium,N,N-diethyl-N-methyl-3-[(1-oxooctadecyl)amino]-, chloride (9CI); |
EINECS: | 303-306-5 |
Boiling Point: | 541.6°C at 760 mmHg |
Flash Point: | 112.7°C |
PSA: | 35.42000 |
LogP: | 8.75540 |
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The 1-Propanaminium,N,N-diethyl-N-methyl-3-[(1-oxooctadecyl)amino]-, chloride (1:1), with the CAS registry number 94160-23-3, is also known as Diethylmethyl(3-((1-oxooctadecyl)amino)propyl)ammonium chloride. Its EINECS registry number is 303-306-5. This chemical's molecular formula is C26H55ClN2O and molecular weight is 447.1807. Its IUPAC name is called diethyl-methyl-[3-(octadecanoylamino)propyl]azanium chloride.
Physical properties of 1-Propanaminium,N,N-diethyl-N-methyl-3-[(1-oxooctadecyl)amino]-, chloride (1:1): (1)H-Bond Donor: 1; (2)H-Bond Acceptor: 2; (3)Rotatable Bond Count: 22; (4)Tautomer Count: 2; (5)Exact Mass: 446.400292; (6)MonoIsotopic Mass: 446.400292; (7)Topological Polar Surface Area: 29.1; (8)Heavy Atom Count: 30; (9)Formal Charge: 0; (10)Complexity: 353; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 0; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CC)CC.[Cl-]
(2)InChI: InChI=1S/C26H54N2O.ClH/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)27-24-22-25-28(4,6-2)7-3;/h5-25H2,1-4H3;1H
(3)InChIKey: AUSNCNLXNKNARV-UHFFFAOYSA-N