(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate

C26H53NO5 — CID 159624077

IUPAC(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC(=O)CCC[N+](C)(C)CC(O)COCCCC
InChIInChI=1S/C24H50NO3.C2H4O2/c1-5-7-9-10-11-12-13-14-15-17-23(26)18-16-19-25(3,4)21-24(27)22-28-20-8-6-2;1-2(3)4/h24,27H,5-22H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyMOGIIRSKPOXGKC-UHFFFAOYSA-M
MW459.71 g/mol
LogP4.27
Rot. Bonds21

About (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate

(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate (PubChem CID 159624077) has the molecular formula C26H53NO5 and a molecular weight of 459.71 g/mol. Its IUPAC name is (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate.

Molecular Properties

Compound Name(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate
PubChem CID159624077
Molecular FormulaC26H53NO5
Molecular Weight459.71 g/mol
Exact Mass459.39
IUPAC Name(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCC(=O)CCC[N+](C)(C)CC(O)COCCCC
InChIInChI=1S/C24H50NO3.C2H4O2/c1-5-7-9-10-11-12-13-14-15-17-23(26)18-16-19-25(3,4)21-24(27)22-28-20-8-6-2;1-2(3)4/h24,27H,5-22H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyMOGIIRSKPOXGKC-UHFFFAOYSA-M
XLogP4.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.71
LogP ≤ 54.27
H-Bond Donors ≤ 51
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

[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
2-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate
CID 177444176
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
(3-hexadecoxy-2-hydroxypropyl)-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 88693106
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
CID 89331810
1-hydroxy-8-[(2S)-2-hydroxyheptoxy]octan-2-one
CID 167292580
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate?
The IUPAC name of (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate (CID 159624077) is (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate.
What is the SMILES notation for (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate?
The canonical SMILES for (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate is CC(=O)[O-].CCCCCCCCCCCC(=O)CCC[N+](C)(C)CC(O)COCCCC.
What is the InChIKey of (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate?
The InChIKey is MOGIIRSKPOXGKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H50NO3.C2H4O2/c1-5-7-9-10-11-12-13-14-15-17-23(26)18-16-19-25(3,4)21-24(27)22-28-20-8-6-2;1-2(3)4/h24,27H,5-22H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate?
(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate has a molecular weight of 459.71 g/mol, XLogP of 4.27, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate is sourced from PubChem (CID 159624077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).