(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium

C18H36NO4+ — CID 6426930

IUPAC(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
SMILESCCCCCCC(=O)OC(CC(=O)OCCCC)C[N+](C)(C)C
InChIInChI=1S/C18H36NO4/c1-6-8-10-11-12-17(20)23-16(15-19(3,4)5)14-18(21)22-13-9-7-2/h16H,6-15H2,1-5H3/q+1
InChIKeyFTLIIMOLRJZGKW-UHFFFAOYSA-N
MW330.49 g/mol
LogP3.31
Rot. Bonds13

About (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium

(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium (PubChem CID 6426930) has the molecular formula C18H36NO4+ and a molecular weight of 330.49 g/mol. Its IUPAC name is (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
PubChem CID6426930
Molecular FormulaC18H36NO4+
Molecular Weight330.49 g/mol
Exact Mass330.26
IUPAC Name(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium
SMILESCCCCCCC(=O)OC(CC(=O)OCCCC)C[N+](C)(C)C
InChIInChI=1S/C18H36NO4/c1-6-8-10-11-12-17(20)23-16(15-19(3,4)5)14-18(21)22-13-9-7-2/h16H,6-15H2,1-5H3/q+1
InChIKeyFTLIIMOLRJZGKW-UHFFFAOYSA-N
XLogP3.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.31
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

trimethyl-[(2R)-4-oxo-2-undecanoyloxy-4-undecoxybutyl]azanium
CID 3006775
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
CID 10528641
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
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
2,3-di(hexadecanoyloxy)propyl-trimethylazanium
CID 10232615
(3R)-3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
CID 3246938

Frequently Asked Questions

What is the IUPAC name of (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium?
The IUPAC name of (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium (CID 6426930) is (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium.
What is the SMILES notation for (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium?
The canonical SMILES for (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium is CCCCCCC(=O)OC(CC(=O)OCCCC)C[N+](C)(C)C.
What is the InChIKey of (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium?
The InChIKey is FTLIIMOLRJZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36NO4/c1-6-8-10-11-12-17(20)23-16(15-19(3,4)5)14-18(21)22-13-9-7-2/h16H,6-15H2,1-5H3/q+1.
What are the key properties of (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium?
(4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium has a molecular weight of 330.49 g/mol, XLogP of 3.31, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-2-heptanoyloxy-4-oxobutyl)-trimethylazanium is sourced from PubChem (CID 6426930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).