1-hexadecoxybutyl(trimethyl)azanium

C23H50NO+ — CID 175044547

IUPAC1-hexadecoxybutyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCOC(CCC)[N+](C)(C)C
InChIInChI=1S/C23H50NO/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23(21-7-2)24(3,4)5/h23H,6-22H2,1-5H3/q+1
InChIKeyABATYOTXDFZRNK-UHFFFAOYSA-N
MW356.66 g/mol
LogP7.32
Rot. Bonds19

About 1-hexadecoxybutyl(trimethyl)azanium

1-hexadecoxybutyl(trimethyl)azanium (PubChem CID 175044547) has the molecular formula C23H50NO+ and a molecular weight of 356.66 g/mol. Its IUPAC name is 1-hexadecoxybutyl(trimethyl)azanium.

Molecular Properties

Compound Name1-hexadecoxybutyl(trimethyl)azanium
PubChem CID175044547
Molecular FormulaC23H50NO+
Molecular Weight356.66 g/mol
Exact Mass356.39
IUPAC Name1-hexadecoxybutyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCOC(CCC)[N+](C)(C)C
InChIInChI=1S/C23H50NO/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23(21-7-2)24(3,4)5/h23H,6-22H2,1-5H3/q+1
InChIKeyABATYOTXDFZRNK-UHFFFAOYSA-N
XLogP7.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-1-octadecoxypropyl)-trimethylazanium
CID 87095169
dimethyl-bis(1-octadecoxypropyl)azanium
CID 146225561
trimethyl(1-tetradecoxyethyl)azanium
CID 19964252
trimethyl(1-tridecoxyethyl)azanium
CID 19964271
1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 156631411
1-undecoxybutan-1-ol
CID 139971924
1-(1-fluorobutoxy)heptane
CID 87417089
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
dimethyl-bis(1-octadecoxyethyl)azanium chloride
CID 19357529
[(2S,3R)-2,3-didodecoxy-4-(trimethylazaniumyl)butyl]-trimethylazanium
CID 100928868
2-dodecoxytetradecyl(trimethyl)azanium
CID 175487629

Frequently Asked Questions

What is the IUPAC name of 1-hexadecoxybutyl(trimethyl)azanium?
The IUPAC name of 1-hexadecoxybutyl(trimethyl)azanium (CID 175044547) is 1-hexadecoxybutyl(trimethyl)azanium.
What is the SMILES notation for 1-hexadecoxybutyl(trimethyl)azanium?
The canonical SMILES for 1-hexadecoxybutyl(trimethyl)azanium is CCCCCCCCCCCCCCCCOC(CCC)[N+](C)(C)C.
What is the InChIKey of 1-hexadecoxybutyl(trimethyl)azanium?
The InChIKey is ABATYOTXDFZRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50NO/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-23(21-7-2)24(3,4)5/h23H,6-22H2,1-5H3/q+1.
What are the key properties of 1-hexadecoxybutyl(trimethyl)azanium?
1-hexadecoxybutyl(trimethyl)azanium has a molecular weight of 356.66 g/mol, XLogP of 7.32, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxybutyl(trimethyl)azanium is sourced from PubChem (CID 175044547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).