benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride

C28H56BrClN2 — CID 173100676

IUPACbenzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)Cc1ccccc1.CN(C)C.Cl.[Br-]
InChIInChI=1S/C25H46N.C3H9N.BrH.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-26(5-2,6-3)24-25-21-18-17-19-22-25;1-4(2)3;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-3H3;2*1H/q+1;;;/p-1
InChIKeyADLDDEWNAHSUTA-UHFFFAOYSA-M
MW536.13 g/mol
LogP5.35
Rot. Bonds17

About benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride

benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride (PubChem CID 173100676) has the molecular formula C28H56BrClN2 and a molecular weight of 536.13 g/mol. Its IUPAC name is benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride.

Molecular Properties

Compound Namebenzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride
PubChem CID173100676
Molecular FormulaC28H56BrClN2
Molecular Weight536.13 g/mol
Exact Mass534.33
IUPAC Namebenzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride
SMILESCCCCCCCCCCCCCC[N+](CC)(CC)Cc1ccccc1.CN(C)C.Cl.[Br-]
InChIInChI=1S/C25H46N.C3H9N.BrH.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-26(5-2,6-3)24-25-21-18-17-19-22-25;1-4(2)3;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-3H3;2*1H/q+1;;;/p-1
InChIKeyADLDDEWNAHSUTA-UHFFFAOYSA-M
XLogP5.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.13
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-diethyl-octylazanium bromide
CID 71430300
dibenzyl(dihexyl)azanium bromide
CID 87778689
tribenzyl(tetradecyl)azanium bromide
CID 87777599
benzyl(triheptyl)azanium bromide
CID 88807131
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-diethyl-tetradecylazanium;trimethylazanium;dichloride
CID 158505012
benzyl-butyl-didodecylazanium
CID 156729719
tribenzyl(decyl)azanium iodide
CID 87778750
tribenzyl(heptyl)azanium iodide
CID 87777653
benzyl-heptadecyl-dipropylazanium
CID 160895154

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride?
The IUPAC name of benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride (CID 173100676) is benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride.
What is the SMILES notation for benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride?
The canonical SMILES for benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride is CCCCCCCCCCCCCC[N+](CC)(CC)Cc1ccccc1.CN(C)C.Cl.[Br-].
What is the InChIKey of benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride?
The InChIKey is ADLDDEWNAHSUTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.C3H9N.BrH.ClH/c1-4-7-8-9-10-11-12-13-14-15-16-20-23-26(5-2,6-3)24-25-21-18-17-19-22-25;1-4(2)3;;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1-3H3;2*1H/q+1;;;/p-1.
What are the key properties of benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride?
benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride has a molecular weight of 536.13 g/mol, XLogP of 5.35, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-tetradecylazanium;N,N-dimethylmethanamine;bromide;hydrochloride is sourced from PubChem (CID 173100676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).