[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride

C26H52ClNO4 — CID 10528641

IUPAC[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC.[Cl-]
InChIInChI=1S/C26H52NO4.ClH/c1-6-8-10-12-13-14-15-16-17-19-21-30-26(29)22-24(23-27(3,4)5)31-25(28)20-18-11-9-7-2;/h24H,6-23H2,1-5H3;1H/q+1;/p-1/t24-;/m1./s1
InChIKeyNQPVNYJNJNYBQW-GJFSDDNBSA-M
MW478.16 g/mol
LogP3.43
Rot. Bonds21

About [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride

[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride (PubChem CID 10528641) has the molecular formula C26H52ClNO4 and a molecular weight of 478.16 g/mol. Its IUPAC name is [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
PubChem CID10528641
Molecular FormulaC26H52ClNO4
Molecular Weight478.16 g/mol
Exact Mass477.36
IUPAC Name[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC.[Cl-]
InChIInChI=1S/C26H52NO4.ClH/c1-6-8-10-12-13-14-15-16-17-19-21-30-26(29)22-24(23-27(3,4)5)31-25(28)20-18-11-9-7-2;/h24H,6-23H2,1-5H3;1H/q+1;/p-1/t24-;/m1./s1
InChIKeyNQPVNYJNJNYBQW-GJFSDDNBSA-M
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.16
LogP ≤ 53.43
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
(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-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
3-octacosanoyloxy-4-(trimethylazaniumyl)butanoate
CID 156962558
(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 [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride?
The IUPAC name of [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride (CID 10528641) is [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride.
What is the SMILES notation for [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride?
The canonical SMILES for [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride is CCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC.[Cl-].
What is the InChIKey of [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride?
The InChIKey is NQPVNYJNJNYBQW-GJFSDDNBSA-M. The full InChI is InChI=1S/C26H52NO4.ClH/c1-6-8-10-12-13-14-15-16-17-19-21-30-26(29)22-24(23-27(3,4)5)31-25(28)20-18-11-9-7-2;/h24H,6-23H2,1-5H3;1H/q+1;/p-1/t24-;/m1./s1.
What are the key properties of [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride?
[(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride has a molecular weight of 478.16 g/mol, XLogP of 3.43, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-dodecoxy-2-heptanoyloxy-4-oxobutyl]-trimethylazanium chloride is sourced from PubChem (CID 10528641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).