3-(butanoylamino)propyl-methyl-dioctylazanium

C24H51N2O+ — CID 88655988

IUPAC3-(butanoylamino)propyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCNC(=O)CCC
InChIInChI=1S/C24H50N2O/c1-5-8-10-12-14-16-21-26(4,22-17-15-13-11-9-6-2)23-18-20-25-24(27)19-7-3/h5-23H2,1-4H3/p+1
InChIKeyUQNQQELRAHZICR-UHFFFAOYSA-O
MW383.69 g/mol
LogP6.46
Rot. Bonds20

About 3-(butanoylamino)propyl-methyl-dioctylazanium

3-(butanoylamino)propyl-methyl-dioctylazanium (PubChem CID 88655988) has the molecular formula C24H51N2O+ and a molecular weight of 383.69 g/mol. Its IUPAC name is 3-(butanoylamino)propyl-methyl-dioctylazanium.

Molecular Properties

Compound Name3-(butanoylamino)propyl-methyl-dioctylazanium
PubChem CID88655988
Molecular FormulaC24H51N2O+
Molecular Weight383.69 g/mol
Exact Mass383.40
IUPAC Name3-(butanoylamino)propyl-methyl-dioctylazanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCNC(=O)CCC
InChIInChI=1S/C24H50N2O/c1-5-8-10-12-14-16-21-26(4,22-17-15-13-11-9-6-2)23-18-20-25-24(27)19-7-3/h5-23H2,1-4H3/p+1
InChIKeyUQNQQELRAHZICR-UHFFFAOYSA-O
XLogP6.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.69
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
CID 87792486
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
N-[6-(butanoylamino)hexyl]butanamide
CID 5133798
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
3-[[4-[2-(hexadecanoylamino)ethylamino]-4-oxobutanoyl]amino]propyl-hydroxy-dimethylazanium
CID 170027520
diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
CID 10530088
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
2-hydroxyethyl-[6-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]hexyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
CID 155523236
2-hydroxyethyl-[12-[2-hydroxyethyl-methyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl]-methyl-[2-(octylamino)-2-oxoethyl]azanium
CID 155518292

Frequently Asked Questions

What is the IUPAC name of 3-(butanoylamino)propyl-methyl-dioctylazanium?
The IUPAC name of 3-(butanoylamino)propyl-methyl-dioctylazanium (CID 88655988) is 3-(butanoylamino)propyl-methyl-dioctylazanium.
What is the SMILES notation for 3-(butanoylamino)propyl-methyl-dioctylazanium?
The canonical SMILES for 3-(butanoylamino)propyl-methyl-dioctylazanium is CCCCCCCC[N+](C)(CCCCCCCC)CCCNC(=O)CCC.
What is the InChIKey of 3-(butanoylamino)propyl-methyl-dioctylazanium?
The InChIKey is UQNQQELRAHZICR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50N2O/c1-5-8-10-12-14-16-21-26(4,22-17-15-13-11-9-6-2)23-18-20-25-24(27)19-7-3/h5-23H2,1-4H3/p+1.
What are the key properties of 3-(butanoylamino)propyl-methyl-dioctylazanium?
3-(butanoylamino)propyl-methyl-dioctylazanium has a molecular weight of 383.69 g/mol, XLogP of 6.46, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butanoylamino)propyl-methyl-dioctylazanium is sourced from PubChem (CID 88655988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).