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83027-39-8

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Basic Information
CAS No.: 83027-39-8
Name: dimethyl(naphthylmethyl)[2-[(1-oxohexadecyl)oxy]ethyl]ammonium chloride
Molecular Structure:
Molecular Structure of 83027-39-8 (dimethyl(naphthylmethyl)[2-[(1-oxohexadecyl)oxy]ethyl]ammonium chloride)
Formula: C31H50ClNO2
Molecular Weight: 504.1872
Synonyms: 1-Naphthalenemethanaminium,N,N-dimethyl-N-[2-[(1-oxohexadecyl)oxy]ethyl]-, chloride (9CI);
EINECS: 280-141-4
PSA: 26.30000
LogP: 5.44470
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  • 1-Naphthalenemethanaminium,N,N-dimethyl-N-[2-[(1-oxohexadecyl)oxy]ethyl]-, chloride (1:1)

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    83027-39-8

    1-Naphthalenemethanaminium,N,N-dimethyl-N-[2-[(1-oxohexadecyl)oxy]ethyl]-, chloride (1:1)

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Specification

The 1-Naphthalenemethanaminium,N,N-dimethyl-N-[2-[(1-oxohexadecyl)oxy]ethyl]-, chloride (1:1), with the CAS registry number 83027-39-8, is also known as 2-(Hexadecanoyloxy)-N,N-dimethyl-N-(naphthalen-1-ylmethyl)ethanaminium chloride. Its EINECS registry number is 280-141-4. This chemical's molecular formula is C31H50ClNO2 and molecular weight is 504.1872. What's more, its IUPAC name is called 2-Hexadecanoyloxyethyl-dimethyl-(naphthalen-1-ylmethyl)azanium chloride.

Physical properties about 1-Naphthalenemethanaminium,N,N-dimethyl-N-[2-[(1-oxohexadecyl)oxy]ethyl]-, chloride (1:1) are: (1)ACD/LogP: 5.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.88; (4)ACD/LogD (pH 7.4): 5.88; (5)ACD/BCF (pH 5.5): 17332.89; (6)ACD/BCF (pH 7.4): 17332.89; (7)ACD/KOC (pH 5.5): 37650.51; (8)ACD/KOC (pH 7.4): 37650.51; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 26.3 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: [Cl-].O=C(OCC[N+](C)(C)Cc2cccc1ccccc12)CCCCCCCCCCCCCCC
(2) InChI: InChI=1/C31H50NO2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-31(33)34-26-25-32(2,3)27-29-22-19-21-28-20-17-18-23-30(28)29;/h17-23H,4-16,24-27H2,1-3H3;1H/q+1;/p-1
(3) InChIKey: PGSYLZCYZOGPFI-REWHXWOFAF