3-(benzylideneamino)propyl-hexadecyl-dimethylazanium

C28H51N2+ — CID 175686029

IUPAC3-(benzylideneamino)propyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCC/N=C/c1ccccc1
InChIInChI=1S/C28H51N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30(2,3)26-21-24-29-27-28-22-18-17-19-23-28/h17-19,22-23,27H,4-16,20-21,24-26H2,1-3H3/q+1/b29-27+
InChIKeyFNMQSSACBSEKLI-ORIPQNMZSA-N
MW415.73 g/mol
LogP8.05
Rot. Bonds20

About 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium

3-(benzylideneamino)propyl-hexadecyl-dimethylazanium (PubChem CID 175686029) has the molecular formula C28H51N2+ and a molecular weight of 415.73 g/mol. Its IUPAC name is 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium.

Molecular Properties

Compound Name3-(benzylideneamino)propyl-hexadecyl-dimethylazanium
PubChem CID175686029
Molecular FormulaC28H51N2+
Molecular Weight415.73 g/mol
Exact Mass415.40
IUPAC Name3-(benzylideneamino)propyl-hexadecyl-dimethylazanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCC/N=C/c1ccccc1
InChIInChI=1S/C28H51N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30(2,3)26-21-24-29-27-28-22-18-17-19-23-28/h17-19,22-23,27H,4-16,20-21,24-26H2,1-3H3/q+1/b29-27+
InChIKeyFNMQSSACBSEKLI-ORIPQNMZSA-N
XLogP8.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-decyl-1-(4-phenylphenyl)methanimine
CID 86187503
N-decyl-1-[4-(decyliminomethyl)phenyl]methanimine
CID 101093995
2-(benzylideneamino)ethyl-trimethylazanium
CID 13048432
didodecyl(dimethyl)azanium;toluene;bromide
CID 158932799
N-hexyl-1-naphthalen-2-ylmethanimine
CID 10857572
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063
1-(4-methylphenyl)-N-nonylmethanimine
CID 525728
N-hexadecyl-1-(4-methoxyphenyl)methanimine
CID 102417152
[4-(dodecyliminomethyl)phenyl]-diethyl-methylazanium iodide
CID 175685800
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
1-(4-bromophenyl)-N-decylmethanimine
CID 525668

Frequently Asked Questions

What is the IUPAC name of 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium?
The IUPAC name of 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium (CID 175686029) is 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium.
What is the SMILES notation for 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium?
The canonical SMILES for 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCC/N=C/c1ccccc1.
What is the InChIKey of 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium?
The InChIKey is FNMQSSACBSEKLI-ORIPQNMZSA-N. The full InChI is InChI=1S/C28H51N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-30(2,3)26-21-24-29-27-28-22-18-17-19-23-28/h17-19,22-23,27H,4-16,20-21,24-26H2,1-3H3/q+1/b29-27+.
What are the key properties of 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium?
3-(benzylideneamino)propyl-hexadecyl-dimethylazanium has a molecular weight of 415.73 g/mol, XLogP of 8.05, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylideneamino)propyl-hexadecyl-dimethylazanium is sourced from PubChem (CID 175686029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).