octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride

C47H88ClNO — CID 175263408

IUPACoctadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCCCCCCCCCCCCCCCC1CO1)CCc1ccccc1.[Cl-]
InChIInChI=1S/C47H88NO.ClH/c1-3-5-6-7-8-9-10-11-12-14-17-20-23-26-29-35-42-48(41-4-2,44-40-46-37-32-31-33-38-46)43-36-30-27-24-21-18-15-13-16-19-22-25-28-34-39-47-45-49-47;/h31-33,37-38,47H,3-30,34-36,39-45H2,1-2H3;1H/q+1;/p-1
InChIKeyGUMCYPGCCWIZBY-UHFFFAOYSA-M
MW718.68 g/mol
LogP11.97
Rot. Bonds39

About octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride

octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride (PubChem CID 175263408) has the molecular formula C47H88ClNO and a molecular weight of 718.68 g/mol. Its IUPAC name is octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride.

Molecular Properties

Compound Nameoctadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride
PubChem CID175263408
Molecular FormulaC47H88ClNO
Molecular Weight718.68 g/mol
Exact Mass717.66
IUPAC Nameoctadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride
SMILESCCCCCCCCCCCCCCCCCC[N+](CCC)(CCCCCCCCCCCCCCCCC1CO1)CCc1ccccc1.[Cl-]
InChIInChI=1S/C47H88NO.ClH/c1-3-5-6-7-8-9-10-11-12-14-17-20-23-26-29-35-42-48(41-4-2,44-40-46-37-32-31-33-38-46)43-36-30-27-24-21-18-15-13-16-19-22-25-28-34-39-47-45-49-47;/h31-33,37-38,47H,3-30,34-36,39-45H2,1-2H3;1H/q+1;/p-1
InChIKeyGUMCYPGCCWIZBY-UHFFFAOYSA-M
XLogP11.97
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.68
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
trihexyl(3-phenylpropyl)azanium hydroxide
CID 175394701
benzyl-heptadecyl-dipropylazanium
CID 160895154
(2R)-2-octadecyloxirane
CID 98043533
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-tetratetracontyloxirane
CID 102093754
2-tetradecyloxirane
CID 23741
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
ethane;2-(2-phenylethyl)oxirane;propane
CID 90817072

Frequently Asked Questions

What is the IUPAC name of octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride?
The IUPAC name of octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride (CID 175263408) is octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride.
What is the SMILES notation for octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride?
The canonical SMILES for octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride is CCCCCCCCCCCCCCCCCC[N+](CCC)(CCCCCCCCCCCCCCCCC1CO1)CCc1ccccc1.[Cl-].
What is the InChIKey of octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride?
The InChIKey is GUMCYPGCCWIZBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H88NO.ClH/c1-3-5-6-7-8-9-10-11-12-14-17-20-23-26-29-35-42-48(41-4-2,44-40-46-37-32-31-33-38-46)43-36-30-27-24-21-18-15-13-16-19-22-25-28-34-39-47-45-49-47;/h31-33,37-38,47H,3-30,34-36,39-45H2,1-2H3;1H/q+1;/p-1.
What are the key properties of octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride?
octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride has a molecular weight of 718.68 g/mol, XLogP of 11.97, 39 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl-[16-(oxiran-2-yl)hexadecyl]-(2-phenylethyl)-propylazanium chloride is sourced from PubChem (CID 175263408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).