trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium

C29H58NO4+ — CID 3006775

IUPACtrimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
SMILESCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C29H58NO4/c1-6-8-10-12-14-16-18-20-22-24-33-29(32)25-27(26-30(3,4)5)34-28(31)23-21-19-17-15-13-11-9-7-2/h27H,6-26H2,1-5H3/q+1/t27-/m1/s1
InChIKeyFQTBHPMSCZKMIQ-HHHXNRCGSA-N
MW484.79 g/mol
LogP7.60
Rot. Bonds24

About trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium

trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium (PubChem CID 3006775) has the molecular formula C29H58NO4+ and a molecular weight of 484.79 g/mol. Its IUPAC name is trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
PubChem CID3006775
Molecular FormulaC29H58NO4+
Molecular Weight484.79 g/mol
Exact Mass484.44
IUPAC Nametrimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
SMILESCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC
InChIInChI=1S/C29H58NO4/c1-6-8-10-12-14-16-18-20-22-24-33-29(32)25-27(26-30(3,4)5)34-28(31)23-21-19-17-15-13-11-9-7-2/h27H,6-26H2,1-5H3/q+1/t27-/m1/s1
InChIKeyFQTBHPMSCZKMIQ-HHHXNRCGSA-N
XLogP7.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 57.60
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

[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
CID 6426930
trimethyl-[4-[(Z)-octadec-9-enoxy]-2-[(Z)-octadec-9-enoyl]oxy-4-oxobutyl]azanium iodide
CID 10771666
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(1-oxo-1-pentoxypentan-3-yl) hexanoate
CID 19889233
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium?
The IUPAC name of trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium (CID 3006775) is trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium.
What is the SMILES notation for trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium?
The canonical SMILES for trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium is CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC.
What is the InChIKey of trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium?
The InChIKey is FQTBHPMSCZKMIQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H58NO4/c1-6-8-10-12-14-16-18-20-22-24-33-29(32)25-27(26-30(3,4)5)34-28(31)23-21-19-17-15-13-11-9-7-2/h27H,6-26H2,1-5H3/q+1/t27-/m1/s1.
What are the key properties of trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium?
trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium has a molecular weight of 484.79 g/mol, XLogP of 7.60, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium is sourced from PubChem (CID 3006775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).