docos-13-enyl-bis(2-hydroxyethyl)-methylazanium

C27H56NO2+ — CID 54363690

IUPACdocos-13-enyl-bis(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCC=CCCCCCCCCCCCC[N+](C)(CCO)CCO
InChIInChI=1S/C27H56NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2,24-26-29)25-27-30/h10-11,29-30H,3-9,12-27H2,1-2H3/q+1
InChIKeyUOGWZICGIMLYAE-UHFFFAOYSA-N
MW426.75 g/mol
LogP7.02
Rot. Bonds24

About docos-13-enyl-bis(2-hydroxyethyl)-methylazanium

docos-13-enyl-bis(2-hydroxyethyl)-methylazanium (PubChem CID 54363690) has the molecular formula C27H56NO2+ and a molecular weight of 426.75 g/mol. Its IUPAC name is docos-13-enyl-bis(2-hydroxyethyl)-methylazanium.

Molecular Properties

Compound Namedocos-13-enyl-bis(2-hydroxyethyl)-methylazanium
PubChem CID54363690
Molecular FormulaC27H56NO2+
Molecular Weight426.75 g/mol
Exact Mass426.43
IUPAC Namedocos-13-enyl-bis(2-hydroxyethyl)-methylazanium
SMILESCCCCCCCCC=CCCCCCCCCCCCC[N+](C)(CCO)CCO
InChIInChI=1S/C27H56NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2,24-26-29)25-27-30/h10-11,29-30H,3-9,12-27H2,1-2H3/q+1
InChIKeyUOGWZICGIMLYAE-UHFFFAOYSA-N
XLogP7.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.75
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of docos-13-enyl-bis(2-hydroxyethyl)-methylazanium?
The IUPAC name of docos-13-enyl-bis(2-hydroxyethyl)-methylazanium (CID 54363690) is docos-13-enyl-bis(2-hydroxyethyl)-methylazanium.
What is the SMILES notation for docos-13-enyl-bis(2-hydroxyethyl)-methylazanium?
The canonical SMILES for docos-13-enyl-bis(2-hydroxyethyl)-methylazanium is CCCCCCCCC=CCCCCCCCCCCCC[N+](C)(CCO)CCO.
What is the InChIKey of docos-13-enyl-bis(2-hydroxyethyl)-methylazanium?
The InChIKey is UOGWZICGIMLYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(2,24-26-29)25-27-30/h10-11,29-30H,3-9,12-27H2,1-2H3/q+1.
What are the key properties of docos-13-enyl-bis(2-hydroxyethyl)-methylazanium?
docos-13-enyl-bis(2-hydroxyethyl)-methylazanium has a molecular weight of 426.75 g/mol, XLogP of 7.02, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docos-13-enyl-bis(2-hydroxyethyl)-methylazanium is sourced from PubChem (CID 54363690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).