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Benzyldimethylhexadecylammonium chloride, hydrate

View entire compound with spectra: 3 NMR, 2 FTIR, and 2 Raman

Benzyldimethylhexadecylammonium chloride, hydrate
SpectraBase Compound ID GIFGlb2bLTu
InChI InChI=1S/C25H46N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKey AJQWOUVFEBQHAN-UHFFFAOYSA-M
Mol Weight 412.1 g/mol
Molecular Formula C25H46ClNO
Exact Mass 411.326793 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 60R9Du2tuY0
Name Benzyldimethylhexadecylammonium chloride, hydrate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 413.342442869 u
Formula C25H48ClNO
InChI InChI=1S/C25H46N.ClH.H2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKey AJQWOUVFEBQHAN-UHFFFAOYSA-M
Molecular Weight 414.118 g/mol
SMILES C[N+](C)(CC=1C=CC=CC1)CCCCCCCCCCCCCCCC.O.[Cl-]
Spectrum/Structure Validation Score (Raman) 0.924366