hexadecyl-dimethyl-(3-phenylpropyl)azanium

C27H50N+ — CID 71351064

IUPAChexadecyl-dimethyl-(3-phenylpropyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCc1ccccc1
InChIInChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-28(2,3)26-21-24-27-22-18-17-19-23-27/h17-19,22-23H,4-16,20-21,24-26H2,1-3H3/q+1
InChIKeyMBMKJHBCGQZGLR-UHFFFAOYSA-N
MW388.70 g/mol
LogP8.18
Rot. Bonds19

About hexadecyl-dimethyl-(3-phenylpropyl)azanium

hexadecyl-dimethyl-(3-phenylpropyl)azanium (PubChem CID 71351064) has the molecular formula C27H50N+ and a molecular weight of 388.70 g/mol. Its IUPAC name is hexadecyl-dimethyl-(3-phenylpropyl)azanium.

Molecular Properties

Compound Namehexadecyl-dimethyl-(3-phenylpropyl)azanium
PubChem CID71351064
Molecular FormulaC27H50N+
Molecular Weight388.70 g/mol
Exact Mass388.39
IUPAC Namehexadecyl-dimethyl-(3-phenylpropyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)CCCc1ccccc1
InChIInChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-28(2,3)26-21-24-27-22-18-17-19-23-27/h17-19,22-23H,4-16,20-21,24-26H2,1-3H3/q+1
InChIKeyMBMKJHBCGQZGLR-UHFFFAOYSA-N
XLogP8.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
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-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701
dodecylbenzene;sulfane
CID 20560423
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
benzyl-dimethyl-octylazanium
CID 13741
diethyl-hexyl-(3-phenylpropyl)azanium bromide
CID 12951746
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
pentanonacontylbenzene
CID 165359347
octaoctacontylbenzene
CID 165359374
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719

Frequently Asked Questions

What is the IUPAC name of hexadecyl-dimethyl-(3-phenylpropyl)azanium?
The IUPAC name of hexadecyl-dimethyl-(3-phenylpropyl)azanium (CID 71351064) is hexadecyl-dimethyl-(3-phenylpropyl)azanium.
What is the SMILES notation for hexadecyl-dimethyl-(3-phenylpropyl)azanium?
The canonical SMILES for hexadecyl-dimethyl-(3-phenylpropyl)azanium is CCCCCCCCCCCCCCCC[N+](C)(C)CCCc1ccccc1.
What is the InChIKey of hexadecyl-dimethyl-(3-phenylpropyl)azanium?
The InChIKey is MBMKJHBCGQZGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-28(2,3)26-21-24-27-22-18-17-19-23-27/h17-19,22-23H,4-16,20-21,24-26H2,1-3H3/q+1.
What are the key properties of hexadecyl-dimethyl-(3-phenylpropyl)azanium?
hexadecyl-dimethyl-(3-phenylpropyl)azanium has a molecular weight of 388.70 g/mol, XLogP of 8.18, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-dimethyl-(3-phenylpropyl)azanium is sourced from PubChem (CID 71351064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).