4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride

C47H96ClN3O3 — CID 87792486

IUPAC4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CCCCO)CCCNC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C47H95N3O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-46(52)48-40-36-43-50(3,42-34-35-45-51)44-37-41-49-47(53)39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h51H,4-45H2,1-3H3,(H-,48,49,52,53);1H
InChIKeyYRLPWLKKAPEBAI-UHFFFAOYSA-N
MW786.76 g/mol
LogP9.75
Rot. Bonds44

About 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride

4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride (PubChem CID 87792486) has the molecular formula C47H96ClN3O3 and a molecular weight of 786.76 g/mol. Its IUPAC name is 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride.

Molecular Properties

Compound Name4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
PubChem CID87792486
Molecular FormulaC47H96ClN3O3
Molecular Weight786.76 g/mol
Exact Mass785.71
IUPAC Name4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CCCCO)CCCNC(=O)CCCCCCCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C47H95N3O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-46(52)48-40-36-43-50(3,42-34-35-45-51)44-37-41-49-47(53)39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h51H,4-45H2,1-3H3,(H-,48,49,52,53);1H
InChIKeyYRLPWLKKAPEBAI-UHFFFAOYSA-N
XLogP9.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.76
LogP ≤ 59.75
H-Bond Donors ≤ 53
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-(butanoylamino)propyl-methyl-dioctylazanium
CID 88655988
bis[2-(hexadecanoylamino)ethyl]-(2-hydroxyethyl)-methylazanium chloride
CID 166487548
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
6-hydroxy-N-tetradecylhexanamide
CID 20542961
18-hydroxy-N-octadecyloctadecanamide
CID 10984479
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
N-(3-hydroxypropyl)docosanamide
CID 87200048
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
N-butyl-6-hydroxyhexanamide;ethane
CID 145076581
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride?
The IUPAC name of 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride (CID 87792486) is 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride.
What is the SMILES notation for 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride?
The canonical SMILES for 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(CCCCO)CCCNC(=O)CCCCCCCCCCCCCCCCC.[Cl-].
What is the InChIKey of 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride?
The InChIKey is YRLPWLKKAPEBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H95N3O3.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38-46(52)48-40-36-43-50(3,42-34-35-45-51)44-37-41-49-47(53)39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h51H,4-45H2,1-3H3,(H-,48,49,52,53);1H.
What are the key properties of 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride?
4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride has a molecular weight of 786.76 g/mol, XLogP of 9.75, 44 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride is sourced from PubChem (CID 87792486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).