ethyl-dimethyl-(1-phenyloctadecyl)azanium

C28H52N+ — CID 140807107

IUPACethyl-dimethyl-(1-phenyloctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC
InChIInChI=1S/C28H52N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29(3,4)6-2)27-24-21-20-22-25-27/h20-22,24-25,28H,5-19,23,26H2,1-4H3/q+1
InChIKeyDWRZFPUPVVWIIW-UHFFFAOYSA-N
MW402.73 g/mol
LogP9.09
Rot. Bonds19

About ethyl-dimethyl-(1-phenyloctadecyl)azanium

ethyl-dimethyl-(1-phenyloctadecyl)azanium (PubChem CID 140807107) has the molecular formula C28H52N+ and a molecular weight of 402.73 g/mol. Its IUPAC name is ethyl-dimethyl-(1-phenyloctadecyl)azanium.

Molecular Properties

Compound Nameethyl-dimethyl-(1-phenyloctadecyl)azanium
PubChem CID140807107
Molecular FormulaC28H52N+
Molecular Weight402.73 g/mol
Exact Mass402.41
IUPAC Nameethyl-dimethyl-(1-phenyloctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC
InChIInChI=1S/C28H52N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29(3,4)6-2)27-24-21-20-22-25-27/h20-22,24-25,28H,5-19,23,26H2,1-4H3/q+1
InChIKeyDWRZFPUPVVWIIW-UHFFFAOYSA-N
XLogP9.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 59.09
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

ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
ethyl-dimethyl-(1-phenylhenicosyl)azanium
CID 140807119
ethyl-dimethyl-(1-phenylundecyl)azanium chloride
CID 140807120
ethyl-dimethyl-(1-phenylnonyl)azanium chloride
CID 88733458
dimethyl-octadecyl-(1-phenylundecyl)azanium
CID 159563872
hexadecyl-dimethyl-(1-phenyltridecyl)azanium chloride
CID 139891430
trimethyl(1-phenyloctadecyl)azanium
CID 21424303
trimethyl(1-phenyloctadecyl)azanium chloride
CID 21424302
dimethyl-phenyl-(1-phenyldecyl)azanium
CID 158496096
6-[dimethyl(1-phenylheptadecyl)azaniumyl]hexanoate
CID 88815240
acetamido-dimethyl-(1-phenyltridecyl)azanium
CID 88671794
dodecyl-dimethyl-(1-phenylethyl)azanium
CID 14494910

Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(1-phenyloctadecyl)azanium?
The IUPAC name of ethyl-dimethyl-(1-phenyloctadecyl)azanium (CID 140807107) is ethyl-dimethyl-(1-phenyloctadecyl)azanium.
What is the SMILES notation for ethyl-dimethyl-(1-phenyloctadecyl)azanium?
The canonical SMILES for ethyl-dimethyl-(1-phenyloctadecyl)azanium is CCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-(1-phenyloctadecyl)azanium?
The InChIKey is DWRZFPUPVVWIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-28(29(3,4)6-2)27-24-21-20-22-25-27/h20-22,24-25,28H,5-19,23,26H2,1-4H3/q+1.
What are the key properties of ethyl-dimethyl-(1-phenyloctadecyl)azanium?
ethyl-dimethyl-(1-phenyloctadecyl)azanium has a molecular weight of 402.73 g/mol, XLogP of 9.09, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(1-phenyloctadecyl)azanium is sourced from PubChem (CID 140807107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).