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1-Hexadecanaminium,N,N-dihexadecyl-N-methyl-, chloride (1:1) (52467-63-7)

Identification
Name:1-Hexadecanaminium,N,N-dihexadecyl-N-methyl-, chloride (1:1)
Synonyms:1-Hexadecanaminium,N,N-dihexadecyl-N-methyl-, chloride (9CI);Arquad 316;Methyltripalmitylammoniumchloride;Monomethyltrihexadecylammonium chloride;Tricetylmethylammoniumchloride;Trihexadecylmethylammonium chloride;1-Hexadecanaminium, N,N-dihexadecyl-N-methyl-, chloride (1:1);N,N-Dihexadecyl-N-methyl-1-hexadecanaminium chloride;N,N-Dihexadecyl-N-methylhexadecanaminium chloride;
CAS:52467-63-7
Molecular Formula: C49H102 N . Cl
Molecular Weight: 740.79
InChI: InChI=1/C49H102N.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h5-49H2,1-4H3;1H/q+1;/p-1
Molecular Structure: (C49H102N.Cl) 1-Hexadecanaminium,N,N-dihexadecyl-N-methyl-, chloride (9CI);Arquad 316;Methyltripalmitylammoniumchl...
Properties
Density:g/cm3
Specification:

The Trihexadecyl methyl ammonium chloride with cas registry number of 52467-63-7, is also called 1-Hexadecanaminium,N,N-dihexadecyl-N-methyl-, chloride (9CI) ; Methyltripalmitylammoniumchloride .

Physical properties of Trihexadecyl methyl ammonium chloride :(1)ACD/LogP: 12.98; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.98; (4)ACD/LogD (pH 7.4): 12.98; (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: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 45 .

You can still convert the following datas into molecular structure:(1)SMILES:[Cl-].C(CCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)C)CCCCCCCCC; (2)InChI:InChI=1/C49H102N.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h5-49H2,1-4H3;1H/q+1;/p-1; (3)InChIKey:FAGMGMRSURYROS-REWHXWOFAF; (4)Std. InChI:InChI=1S/C49H102N.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h5-49H2,1-4H3;1H/q+1;/p-1; (5)Std. InChIKey:FAGMGMRSURYROS-UHFFFAOYSA-M .

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