trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium

C48H98NO2+ — CID 134205155

IUPACtrimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C48H98NO2/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-48(45-49(4,5)6,44-41-38-35-32-29-26-23-20-17-14-11-8-2)46-51-47(50)42-39-36-33-30-27-24-21-18-15-12-9-3/h7-46H2,1-6H3/q+1
InChIKeyPEJPPAMBKRQKFI-UHFFFAOYSA-N
MW721.32 g/mol
LogP16.11
Rot. Bonds42

About trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium

trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium (PubChem CID 134205155) has the molecular formula C48H98NO2+ and a molecular weight of 721.32 g/mol. Its IUPAC name is trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium
PubChem CID134205155
Molecular FormulaC48H98NO2+
Molecular Weight721.32 g/mol
Exact Mass720.76
IUPAC Nametrimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)C[N+](C)(C)C
InChIInChI=1S/C48H98NO2/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-48(45-49(4,5)6,44-41-38-35-32-29-26-23-20-17-14-11-8-2)46-51-47(50)42-39-36-33-30-27-24-21-18-15-12-9-3/h7-46H2,1-6H3/q+1
InChIKeyPEJPPAMBKRQKFI-UHFFFAOYSA-N
XLogP16.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.32
LogP ≤ 516.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(icosanoyloxymethyl)-2-(tetradecanoyloxymethyl)butyl]-trimethylazanium
CID 145159415
2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one
CID 145159409
[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
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
CID 134205304
[(Z)-4,4-bis[[(Z)-octadec-9-enoyl]oxymethyl]docos-13-enyl]-trimethylazanium chloride
CID 134205144
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
(2,2-dimethyl-3-octanoyloxypropyl) decanoate
CID 22565008
(2,2-dimethyl-3-nonanoyloxypropyl) decanoate
CID 123293931

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium?
The IUPAC name of trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium (CID 134205155) is trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium.
What is the SMILES notation for trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium?
The canonical SMILES for trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCC)C[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium?
The InChIKey is PEJPPAMBKRQKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98NO2/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-48(45-49(4,5)6,44-41-38-35-32-29-26-23-20-17-14-11-8-2)46-51-47(50)42-39-36-33-30-27-24-21-18-15-12-9-3/h7-46H2,1-6H3/q+1.
What are the key properties of trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium?
trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium has a molecular weight of 721.32 g/mol, XLogP of 16.11, 42 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(tetradecanoyloxymethyl)-2-tetradecylhexadecyl]azanium is sourced from PubChem (CID 134205155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).