dihexadecyl-bis(1-hydroxyethyl)azanium

C36H76NO2+ — CID 87125625

IUPACdihexadecyl-bis(1-hydroxyethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C36H76NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(3)38,36(4)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36,38-39H,5-34H2,1-4H3/q+1
InChIKeyKLXYULBKVKYZDH-UHFFFAOYSA-N
MW555.01 g/mol
LogP11.44
Rot. Bonds32

About dihexadecyl-bis(1-hydroxyethyl)azanium

dihexadecyl-bis(1-hydroxyethyl)azanium (PubChem CID 87125625) has the molecular formula C36H76NO2+ and a molecular weight of 555.01 g/mol. Its IUPAC name is dihexadecyl-bis(1-hydroxyethyl)azanium.

Molecular Properties

Compound Namedihexadecyl-bis(1-hydroxyethyl)azanium
PubChem CID87125625
Molecular FormulaC36H76NO2+
Molecular Weight555.01 g/mol
Exact Mass554.59
IUPAC Namedihexadecyl-bis(1-hydroxyethyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C(C)O)C(C)O
InChIInChI=1S/C36H76NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(3)38,36(4)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36,38-39H,5-34H2,1-4H3/q+1
InChIKeyKLXYULBKVKYZDH-UHFFFAOYSA-N
XLogP11.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 511.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze dihexadecyl-bis(1-hydroxyethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

di(docosyl)-bis(1-hydroxyethyl)azanium
CID 87433425
dodecyl-bis(1-hydroxyethyl)-octylazanium
CID 88660791
dibutyl-bis(1-hydroxyethyl)azanium bromide
CID 87468269
tris(1-hydroxyethyl)-octadecylazanium bromide
CID 18003854
ethyl-bis[1-(1-hydroxyethoxy)ethyl]-octadecylazanium
CID 139833504
N,N-bis(1-hydroxyethyl)hexadecan-1-amine oxide
CID 87145118
1-hydroxyethyl-methyl-octadecyl-octylazanium bromide
CID 175221390
1-hydroxyethyl-dimethyl-octylazanium chloride
CID 18625157
dodecyl-bis(1-hydroxyethyl)-methylazanium chloride
CID 87670924
ethyl-heptyl-di(propan-2-yl)azanium
CID 87089389
diethyl-hexyl-(1-hydroxyethyl)azanium chloride
CID 174515808
octane;propan-2-ol
CID 160746796

Frequently Asked Questions

What is the IUPAC name of dihexadecyl-bis(1-hydroxyethyl)azanium?
The IUPAC name of dihexadecyl-bis(1-hydroxyethyl)azanium (CID 87125625) is dihexadecyl-bis(1-hydroxyethyl)azanium.
What is the SMILES notation for dihexadecyl-bis(1-hydroxyethyl)azanium?
The canonical SMILES for dihexadecyl-bis(1-hydroxyethyl)azanium is CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C(C)O)C(C)O.
What is the InChIKey of dihexadecyl-bis(1-hydroxyethyl)azanium?
The InChIKey is KLXYULBKVKYZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(35(3)38,36(4)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-36,38-39H,5-34H2,1-4H3/q+1.
What are the key properties of dihexadecyl-bis(1-hydroxyethyl)azanium?
dihexadecyl-bis(1-hydroxyethyl)azanium has a molecular weight of 555.01 g/mol, XLogP of 11.44, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl-bis(1-hydroxyethyl)azanium is sourced from PubChem (CID 87125625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).