2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one

C49H100NO5+ — CID 145159409

IUPAC2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one
SMILESCCC.CCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCC)C[N+](C)(C)C.CCCCCCCCCCCC(C)=O
InChIInChI=1S/C33H66NO4.C13H26O.C3H8/c1-7-10-12-14-16-18-20-22-24-26-31(35)37-29-33(9-3,28-34(4,5)6)30-38-32(36)27-25-23-21-19-17-15-13-11-8-2;1-3-4-5-6-7-8-9-10-11-12-13(2)14;1-3-2/h7-30H2,1-6H3;3-12H2,1-2H3;3H2,1-2H3/q+1;;
InChIKeyPSIASTRJCWVEEH-UHFFFAOYSA-N
MW783.34 g/mol
LogP14.93
Rot. Bonds37

About 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one

2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one (PubChem CID 145159409) has the molecular formula C49H100NO5+ and a molecular weight of 783.34 g/mol. Its IUPAC name is 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one.

Molecular Properties

Compound Name2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one
PubChem CID145159409
Molecular FormulaC49H100NO5+
Molecular Weight783.34 g/mol
Exact Mass782.76
IUPAC Name2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one
SMILESCCC.CCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCC)C[N+](C)(C)C.CCCCCCCCCCCC(C)=O
InChIInChI=1S/C33H66NO4.C13H26O.C3H8/c1-7-10-12-14-16-18-20-22-24-26-31(35)37-29-33(9-3,28-34(4,5)6)30-38-32(36)27-25-23-21-19-17-15-13-11-8-2;1-3-4-5-6-7-8-9-10-11-12-13(2)14;1-3-2/h7-30H2,1-6H3;3-12H2,1-2H3;3H2,1-2H3/q+1;;
InChIKeyPSIASTRJCWVEEH-UHFFFAOYSA-N
XLogP14.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.34
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
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 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one?
The IUPAC name of 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one (CID 145159409) is 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one.
What is the SMILES notation for 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one?
The canonical SMILES for 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one is CCC.CCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCC)C[N+](C)(C)C.CCCCCCCCCCCC(C)=O.
What is the InChIKey of 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one?
The InChIKey is PSIASTRJCWVEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66NO4.C13H26O.C3H8/c1-7-10-12-14-16-18-20-22-24-26-31(35)37-29-33(9-3,28-34(4,5)6)30-38-32(36)27-25-23-21-19-17-15-13-11-8-2;1-3-4-5-6-7-8-9-10-11-12-13(2)14;1-3-2/h7-30H2,1-6H3;3-12H2,1-2H3;3H2,1-2H3/q+1;;.
What are the key properties of 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one?
2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one has a molecular weight of 783.34 g/mol, XLogP of 14.93, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(dodecanoyloxymethyl)butyl-trimethylazanium;propane;tridecan-2-one is sourced from PubChem (CID 145159409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).