3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium

C20H43N2O5+ — CID 123944114

IUPAC3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium
SMILESCCC(COCC(C)C(=O)NCCC[N+](C)(C)C)OC(CO)C(CC)CO
InChIInChI=1S/C20H42N2O5/c1-7-17(12-23)19(13-24)27-18(8-2)15-26-14-16(3)20(25)21-10-9-11-22(4,5)6/h16-19,23-24H,7-15H2,1-6H3/p+1
InChIKeyJPEQHQGXFASSIQ-UHFFFAOYSA-O
MW391.57 g/mol
LogP1.03
Rot. Bonds16

About 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium

3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium (PubChem CID 123944114) has the molecular formula C20H43N2O5+ and a molecular weight of 391.57 g/mol. Its IUPAC name is 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium
PubChem CID123944114
Molecular FormulaC20H43N2O5+
Molecular Weight391.57 g/mol
Exact Mass391.32
IUPAC Name3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium
SMILESCCC(COCC(C)C(=O)NCCC[N+](C)(C)C)OC(CO)C(CC)CO
InChIInChI=1S/C20H42N2O5/c1-7-17(12-23)19(13-24)27-18(8-2)15-26-14-16(3)20(25)21-10-9-11-22(4,5)6/h16-19,23-24H,7-15H2,1-6H3/p+1
InChIKeyJPEQHQGXFASSIQ-UHFFFAOYSA-O
XLogP1.03
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 51.03
H-Bond Donors ≤ 53
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'}

Analyze 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium with MolForge

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Related Compounds

N-(2-aminoethyl)-2-methylbutanamide;N-(2-hydroxyethyl)-2-methylbutanamide;N-(hydroxymethyl)-2-methylbutanamide;2-methylbutanamide;trimethyl-[3-(2-methylbutanoylamino)propyl]azanium;chloride
CID 161170441
[4-[[dimethyl-[3-(2-methylbutanoylamino)propyl]azaniumyl]methyl]phenyl]methyl-dimethyl-[3-(2-methylbutanoylamino)propyl]azanium
CID 121423164
3-hydroxy-2-methyl-N-(5-methylheptyl)propanamide
CID 166773435
N-(6-formamidohexyl)-2-methylbutanamide
CID 143259123
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
trimethyl-[3-[(4-methyl-2-propan-2-ylpentanoyl)amino]propyl]azanium
CID 87523396
2-ethyl-N-(5-hydroxy-4-methylpentyl)butanamide
CID 103861792
3-[(3-carboxy-2,5-dimethyltridecanoyl)amino]propyl-trimethylazanium
CID 118134697
2-ethyl-N-(5-hydroxy-4-methylpentyl)hexanamide
CID 113340854
2-methyl-N-(2-pentoxyethyl)butanamide
CID 170952196
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
trimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium chloride
CID 177404233

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium (CID 123944114) is 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium is CCC(COCC(C)C(=O)NCCC[N+](C)(C)C)OC(CO)C(CC)CO.
What is the InChIKey of 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium?
The InChIKey is JPEQHQGXFASSIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H42N2O5/c1-7-17(12-23)19(13-24)27-18(8-2)15-26-14-16(3)20(25)21-10-9-11-22(4,5)6/h16-19,23-24H,7-15H2,1-6H3/p+1.
What are the key properties of 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium?
3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium has a molecular weight of 391.57 g/mol, XLogP of 1.03, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[1-hydroxy-3-(hydroxymethyl)pentan-2-yl]oxybutoxy]-2-methylpropanoyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 123944114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).