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3084-33-1

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Basic Information
CAS No.: 3084-33-1
Name: Hexadecyltrimethylammonium nitrite
Molecular Structure:
Molecular Structure of 3084-33-1 (Hexadecyltrimethylammonium nitrite)
Formula: C19H42N2O2
Molecular Weight: 330.54898
Synonyms: hexadecyl-trimethyl-azanium nitrite;N,N,N-trimethylhexadecan-1-aminium nitrite;
EINECS: 221-390-0
PSA: 52.49000
LogP: 6.42450
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Specification

The Hexadecyltrimethylammonium nitrite, with the CAS registry number 3084-33-1 and EINECS registry number 221-390-0, has the systematic name of N,N,N-trimethylhexadecan-1-aminium nitrite. And the molecular formula of the chemical is C19H42N2O2.

The characteristics of Hexadecyltrimethylammonium nitrite are as followings: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.4; (5)ACD/BCF (pH 5.5): 39.19; (6)ACD/BCF (pH 7.4): 39.19; (7)ACD/KOC (pH 5.5): 480.86; (8)ACD/KOC (pH 7.4): 480.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 0 Å2.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]N=O.C(C[N+](C)(C)C)CCCCCCCCCCCCCC
(2)InChI: InChI=1/C19H42N.HNO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;2-1-3/h5-19H2,1-4H3;(H,2,3)/q+1;/p-1
(3)InChIKey: KIPYNWHZUMMNGC-REWHXWOFAC