hexadecyl-hydroxy-dioctadecylazanium

C52H108NO+ — CID 19073496

IUPAChexadecyl-hydroxy-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](O)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H108NO/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-53(54,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h54H,4-52H2,1-3H3/q+1
InChIKeyBVRUJQYQQZPCJS-UHFFFAOYSA-N
MW763.44 g/mol
LogP19.20
Rot. Bonds49

About hexadecyl-hydroxy-dioctadecylazanium

hexadecyl-hydroxy-dioctadecylazanium (PubChem CID 19073496) has the molecular formula C52H108NO+ and a molecular weight of 763.44 g/mol. Its IUPAC name is hexadecyl-hydroxy-dioctadecylazanium.

Molecular Properties

Compound Namehexadecyl-hydroxy-dioctadecylazanium
PubChem CID19073496
Molecular FormulaC52H108NO+
Molecular Weight763.44 g/mol
Exact Mass762.84
IUPAC Namehexadecyl-hydroxy-dioctadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](O)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H108NO/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-53(54,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h54H,4-52H2,1-3H3/q+1
InChIKeyBVRUJQYQQZPCJS-UHFFFAOYSA-N
XLogP19.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds49
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.44
LogP ≤ 519.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dihexadecyl-hydroxy-propylazanium
CID 87484361
hydroxy-bis(2-hydroxyethyl)-octadecylazanium
CID 123901300
diethyl-heptadecyl-hydroxyazanium
CID 158229667
trihydroxy(tetracosyl)azanium
CID 175938405
hydroxy-dimethyl-octadecylazanium hydroxide
CID 139772700
hydroxy-dimethyl-tetracosylazanium chloride
CID 158718920
N-heptadecyl-N-hydroxyoctadecan-1-amine oxide
CID 134330711
butyl-dihydroxy-icosylazanium bromide
CID 174881725
didecyl-hydroxy-methylazanium chloride
CID 175336679
octyl-tri(pentadecyl)azanium
CID 87809127
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151

Frequently Asked Questions

What is the IUPAC name of hexadecyl-hydroxy-dioctadecylazanium?
The IUPAC name of hexadecyl-hydroxy-dioctadecylazanium (CID 19073496) is hexadecyl-hydroxy-dioctadecylazanium.
What is the SMILES notation for hexadecyl-hydroxy-dioctadecylazanium?
The canonical SMILES for hexadecyl-hydroxy-dioctadecylazanium is CCCCCCCCCCCCCCCCCC[N+](O)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of hexadecyl-hydroxy-dioctadecylazanium?
The InChIKey is BVRUJQYQQZPCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H108NO/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-53(54,50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h54H,4-52H2,1-3H3/q+1.
What are the key properties of hexadecyl-hydroxy-dioctadecylazanium?
hexadecyl-hydroxy-dioctadecylazanium has a molecular weight of 763.44 g/mol, XLogP of 19.20, 49 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-hydroxy-dioctadecylazanium is sourced from PubChem (CID 19073496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).