ethyl-dimethyl-(1-phenylhenicosyl)azanium

C31H58N+ — CID 140807119

IUPACethyl-dimethyl-(1-phenylhenicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC
InChIInChI=1S/C31H58N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-31(32(3,4)6-2)30-27-24-23-25-28-30/h23-25,27-28,31H,5-22,26,29H2,1-4H3/q+1
InChIKeyZPOIHALHUKPZAK-UHFFFAOYSA-N
MW444.81 g/mol
LogP10.26
Rot. Bonds22

About ethyl-dimethyl-(1-phenylhenicosyl)azanium

ethyl-dimethyl-(1-phenylhenicosyl)azanium (PubChem CID 140807119) has the molecular formula C31H58N+ and a molecular weight of 444.81 g/mol. Its IUPAC name is ethyl-dimethyl-(1-phenylhenicosyl)azanium.

Molecular Properties

Compound Nameethyl-dimethyl-(1-phenylhenicosyl)azanium
PubChem CID140807119
Molecular FormulaC31H58N+
Molecular Weight444.81 g/mol
Exact Mass444.46
IUPAC Nameethyl-dimethyl-(1-phenylhenicosyl)azanium
SMILESCCCCCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC
InChIInChI=1S/C31H58N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-31(32(3,4)6-2)30-27-24-23-25-28-30/h23-25,27-28,31H,5-22,26,29H2,1-4H3/q+1
InChIKeyZPOIHALHUKPZAK-UHFFFAOYSA-N
XLogP10.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 510.26
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-phenyloctadecyl)azanium
CID 140807107
ethyl-dimethyl-(1-phenylpentadecyl)azanium
CID 87218313
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-phenylhenicosyl)azanium?
The IUPAC name of ethyl-dimethyl-(1-phenylhenicosyl)azanium (CID 140807119) is ethyl-dimethyl-(1-phenylhenicosyl)azanium.
What is the SMILES notation for ethyl-dimethyl-(1-phenylhenicosyl)azanium?
The canonical SMILES for ethyl-dimethyl-(1-phenylhenicosyl)azanium is CCCCCCCCCCCCCCCCCCCCC(c1ccccc1)[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-(1-phenylhenicosyl)azanium?
The InChIKey is ZPOIHALHUKPZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-31(32(3,4)6-2)30-27-24-23-25-28-30/h23-25,27-28,31H,5-22,26,29H2,1-4H3/q+1.
What are the key properties of ethyl-dimethyl-(1-phenylhenicosyl)azanium?
ethyl-dimethyl-(1-phenylhenicosyl)azanium has a molecular weight of 444.81 g/mol, XLogP of 10.26, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(1-phenylhenicosyl)azanium is sourced from PubChem (CID 140807119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).