[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium

C43H86NO4+ — CID 145159415

IUPAC[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C43H86NO4/c1-7-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-42(46)48-40-43(9-3,38-44(4,5)6)39-47-41(45)36-34-32-30-28-26-19-17-15-13-11-8-2/h7-40H2,1-6H3/q+1
InChIKeyIFYSIKDIMOXFOP-UHFFFAOYSA-N
MW681.16 g/mol
LogP12.92
Rot. Bonds37

About [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium

[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium (PubChem CID 145159415) has the molecular formula C43H86NO4+ and a molecular weight of 681.16 g/mol. Its IUPAC name is [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium
PubChem CID145159415
Molecular FormulaC43H86NO4+
Molecular Weight681.16 g/mol
Exact Mass680.66
IUPAC Name[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C43H86NO4/c1-7-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-42(46)48-40-43(9-3,38-44(4,5)6)39-47-41(45)36-34-32-30-28-26-19-17-15-13-11-8-2/h7-40H2,1-6H3/q+1
InChIKeyIFYSIKDIMOXFOP-UHFFFAOYSA-N
XLogP12.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.16
LogP ≤ 512.92
H-Bond Donors ≤ 50
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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Related Compounds

2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one
CID 145159409
trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium
CID 134205155
bis[2,2-bis(octanoyloxymethyl)butyl] decanedioate
CID 168854678
6-O-[2-[[6-[2,2-bis(decanoyloxymethyl)butoxy]-6-oxohexanoyl]oxymethyl]-2-(octanoyloxymethyl)butyl] 1-O-[2,2-bis(octanoyloxymethyl)butyl] hexanedioate
CID 102060530
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
CID 134205304
2,2-bis(hydroxymethyl)butyl heptanoate
CID 20545738
(2,2-dimethyl-3-octanoyloxypropyl) dodecanoate
CID 177419977
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium?
The IUPAC name of [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium (CID 145159415) is [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium.
What is the SMILES notation for [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium?
The canonical SMILES for [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium is CCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCC)C[N+](C)(C)C.
What is the InChIKey of [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium?
The InChIKey is IFYSIKDIMOXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86NO4/c1-7-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-42(46)48-40-43(9-3,38-44(4,5)6)39-47-41(45)36-34-32-30-28-26-19-17-15-13-11-8-2/h7-40H2,1-6H3/q+1.
What are the key properties of [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium?
[2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium has a molecular weight of 681.16 g/mol, XLogP of 12.92, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium is sourced from PubChem (CID 145159415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).