hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium

C27H50N+ — CID 139643433

IUPAChexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)Cc1ccccc1
InChIInChI=1S/C27H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(3,4)26(2)25-27-22-19-18-20-23-27/h18-20,22-23,26H,5-17,21,24-25H2,1-4H3/q+1
InChIKeyNKYISCXRSLTJJE-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.18
Rot. Bonds18

About hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium

hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium (PubChem CID 139643433) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
PubChem CID139643433
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Namehexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C(C)Cc1ccccc1
InChIInChI=1S/C27H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(3,4)26(2)25-27-22-19-18-20-23-27/h18-20,22-23,26H,5-17,21,24-25H2,1-4H3/q+1
InChIKeyNKYISCXRSLTJJE-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

dimethyl-nonyl-(1-phenylpropan-2-yl)azanium
CID 67563494
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910
benzene;hexadecyl-dimethyl-(1-phenylethyl)azanium;chloride
CID 174769082
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
benzyl-methyl-octyl-propan-2-ylazanium chloride
CID 162516687
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
hexadecyl-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 102112051
benzyl-heptadecyl-dipropylazanium
CID 160895154
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium?
The IUPAC name of hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium (CID 139643433) is hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium.
What is the SMILES notation for hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium?
The canonical SMILES for hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)C(C)Cc1ccccc1.
What is the InChIKey of hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium?
The InChIKey is NKYISCXRSLTJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(3,4)26(2)25-27-22-19-18-20-23-27/h18-20,22-23,26H,5-17,21,24-25H2,1-4H3/q+1.
What are the key properties of hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium?
hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium has a molecular weight of 388.70 g/mol, XLogP of 8.18, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(1-phenylpropan-2-yl)azanium is sourced from PubChem (CID 139643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).