3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium

C24H53N2O+ — CID 167442613

IUPAC3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(NCCC[N+](C)(C)C)C(C)O
InChIInChI=1S/C24H53N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(23(2)27)25-21-19-22-26(3,4)5/h23-25,27H,6-22H2,1-5H3/q+1
InChIKeyFRARAFAHIMESEF-UHFFFAOYSA-N
MW385.70 g/mol
LogP5.90
Rot. Bonds20

About 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium

3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium (PubChem CID 167442613) has the molecular formula C24H53N2O+ and a molecular weight of 385.70 g/mol. Its IUPAC name is 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium.

Molecular Properties

Compound Name3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium
PubChem CID167442613
Molecular FormulaC24H53N2O+
Molecular Weight385.70 g/mol
Exact Mass385.42
IUPAC Name3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC(NCCC[N+](C)(C)C)C(C)O
InChIInChI=1S/C24H53N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(23(2)27)25-21-19-22-26(3,4)5/h23-25,27H,6-22H2,1-5H3/q+1
InChIKeyFRARAFAHIMESEF-UHFFFAOYSA-N
XLogP5.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.70
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

trimethyl-[5-(tridecylamino)hexyl]azanium
CID 141374571
8-hydroxydodecyl(trimethyl)azanium
CID 88724147
8-hydroxydodecyl(trimethyl)azanium fluoride
CID 88724146
3-(methylamino)octan-2-ol
CID 166770320
trimethyl(15-methyltricosyl)azanium
CID 23293385
dodecyl(trimethyl)azanium;trimethyl(tetradecan-2-yl)azanium;dibromide
CID 173166740
1-(pentylamino)dodecan-1-ol
CID 88518034
1-(hexadecylamino)docosan-1-ol
CID 88518088
1-(octylamino)dodecan-1-ol
CID 88518081
1-(butylamino)dodecan-1-ol
CID 88517958
1-(butylamino)heptan-1-ol
CID 88518025
2-[[2-(hexadecylamino)-3-hydroxybutyl]amino]-3-hydroxybutanoic acid
CID 172725808

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium?
The IUPAC name of 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium (CID 167442613) is 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium.
What is the SMILES notation for 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium?
The canonical SMILES for 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium is CCCCCCCCCCCCCCCC(NCCC[N+](C)(C)C)C(C)O.
What is the InChIKey of 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium?
The InChIKey is FRARAFAHIMESEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53N2O/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24(23(2)27)25-21-19-22-26(3,4)5/h23-25,27H,6-22H2,1-5H3/q+1.
What are the key properties of 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium?
3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium has a molecular weight of 385.70 g/mol, XLogP of 5.90, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyoctadecan-3-ylamino)propyl-trimethylazanium is sourced from PubChem (CID 167442613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).