2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium

C30H64NO4+ — CID 14877780

IUPAC2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(O)COCCOCC[N+](C)(C)C
InChIInChI=1S/C30H64NO4/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)18-20-34-24-30(32)25-35-23-22-33-21-19-31(6,7)8/h26-30,32H,9-25H2,1-8H3/q+1
InChIKeyMVCAFKKRSCALCP-UHFFFAOYSA-N
MW502.85 g/mol
LogP6.57
Rot. Bonds25

About 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium

2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium (PubChem CID 14877780) has the molecular formula C30H64NO4+ and a molecular weight of 502.85 g/mol. Its IUPAC name is 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium
PubChem CID14877780
Molecular FormulaC30H64NO4+
Molecular Weight502.85 g/mol
Exact Mass502.48
IUPAC Name2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(O)COCCOCC[N+](C)(C)C
InChIInChI=1S/C30H64NO4/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)18-20-34-24-30(32)25-35-23-22-33-21-19-31(6,7)8/h26-30,32H,9-25H2,1-8H3/q+1
InChIKeyMVCAFKKRSCALCP-UHFFFAOYSA-N
XLogP6.57
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.85
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium (CID 14877780) is 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium is CC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(O)COCCOCC[N+](C)(C)C.
What is the InChIKey of 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium?
The InChIKey is MVCAFKKRSCALCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64NO4/c1-26(2)12-9-13-27(3)14-10-15-28(4)16-11-17-29(5)18-20-34-24-30(32)25-35-23-22-33-21-19-31(6,7)8/h26-30,32H,9-25H2,1-8H3/q+1.
What are the key properties of 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium?
2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium has a molecular weight of 502.85 g/mol, XLogP of 6.57, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-hydroxy-3-(3,7,11,15-tetramethylhexadecoxy)propoxy]ethoxy]ethyl-trimethylazanium is sourced from PubChem (CID 14877780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).