[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium

C25H53N2O3+ — CID 89293221

IUPAC[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)COCCCC
InChIInChI=1S/C25H52N2O3/c1-5-7-9-10-11-12-13-14-15-16-18-25(29)26-19-17-20-27(3,4)22-24(28)23-30-21-8-6-2/h24,28H,5-23H2,1-4H3/p+1/t24-/m0/s1
InChIKeyIOPYPHNDNPXQPE-DEOSSOPVSA-O
MW429.71 g/mol
LogP5.06
Rot. Bonds22

About [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium

[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium (PubChem CID 89293221) has the molecular formula C25H53N2O3+ and a molecular weight of 429.71 g/mol. Its IUPAC name is [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium.

Molecular Properties

Compound Name[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
PubChem CID89293221
Molecular FormulaC25H53N2O3+
Molecular Weight429.71 g/mol
Exact Mass429.41
IUPAC Name[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
SMILESCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)COCCCC
InChIInChI=1S/C25H52N2O3/c1-5-7-9-10-11-12-13-14-15-16-18-25(29)26-19-17-20-27(3,4)22-24(28)23-30-21-8-6-2/h24,28H,5-23H2,1-4H3/p+1/t24-/m0/s1
InChIKeyIOPYPHNDNPXQPE-DEOSSOPVSA-O
XLogP5.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.71
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
CID 3023154
sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
CID 25119650
sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
CID 25119652
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate
CID 159624077
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium?
The IUPAC name of [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium (CID 89293221) is [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium.
What is the SMILES notation for [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium?
The canonical SMILES for [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium is CCCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)COCCCC.
What is the InChIKey of [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium?
The InChIKey is IOPYPHNDNPXQPE-DEOSSOPVSA-O. The full InChI is InChI=1S/C25H52N2O3/c1-5-7-9-10-11-12-13-14-15-16-18-25(29)26-19-17-20-27(3,4)22-24(28)23-30-21-8-6-2/h24,28H,5-23H2,1-4H3/p+1/t24-/m0/s1.
What are the key properties of [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium?
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium has a molecular weight of 429.71 g/mol, XLogP of 5.06, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium is sourced from PubChem (CID 89293221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).