dihexadecyl-hydroxy-propylazanium

C35H74NO+ — CID 87484361

IUPACdihexadecyl-hydroxy-propylazanium
SMILESCCCCCCCCCCCCCCCC[N+](O)(CCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H74NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34-36(37,33-6-3)35-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-35H2,1-3H3/q+1
InChIKeyJGFIABSAJAIHSS-UHFFFAOYSA-N
MW524.98 g/mol
LogP12.56
Rot. Bonds32

About dihexadecyl-hydroxy-propylazanium

dihexadecyl-hydroxy-propylazanium (PubChem CID 87484361) has the molecular formula C35H74NO+ and a molecular weight of 524.98 g/mol. Its IUPAC name is dihexadecyl-hydroxy-propylazanium.

Molecular Properties

Compound Namedihexadecyl-hydroxy-propylazanium
PubChem CID87484361
Molecular FormulaC35H74NO+
Molecular Weight524.98 g/mol
Exact Mass524.58
IUPAC Namedihexadecyl-hydroxy-propylazanium
SMILESCCCCCCCCCCCCCCCC[N+](O)(CCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C35H74NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34-36(37,33-6-3)35-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-35H2,1-3H3/q+1
InChIKeyJGFIABSAJAIHSS-UHFFFAOYSA-N
XLogP12.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.98
LogP ≤ 512.56
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

hexadecyl-hydroxy-dioctadecylazanium
CID 19073496
hydroxy-bis(2-hydroxyethyl)-octadecylazanium
CID 123901300
diethyl-heptadecyl-hydroxyazanium
CID 158229667
trihydroxy(tetracosyl)azanium
CID 175938405
propyl-tri(tetradecyl)azanium
CID 22408967
propyl-tri(undecyl)azanium
CID 54352857
dihexyl(dipropyl)azanium
CID 23088856
hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
CID 122218461
hydroxy-dimethyl-octadecylazanium hydroxide
CID 139772700
hydroxy-dimethyl-tetracosylazanium chloride
CID 158718920
N-heptadecyl-N-hydroxyoctadecan-1-amine oxide
CID 134330711
didecyl-hydroxy-methylazanium chloride
CID 175336679

Frequently Asked Questions

What is the IUPAC name of dihexadecyl-hydroxy-propylazanium?
The IUPAC name of dihexadecyl-hydroxy-propylazanium (CID 87484361) is dihexadecyl-hydroxy-propylazanium.
What is the SMILES notation for dihexadecyl-hydroxy-propylazanium?
The canonical SMILES for dihexadecyl-hydroxy-propylazanium is CCCCCCCCCCCCCCCC[N+](O)(CCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of dihexadecyl-hydroxy-propylazanium?
The InChIKey is JGFIABSAJAIHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H74NO/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-34-36(37,33-6-3)35-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h37H,4-35H2,1-3H3/q+1.
What are the key properties of dihexadecyl-hydroxy-propylazanium?
dihexadecyl-hydroxy-propylazanium has a molecular weight of 524.98 g/mol, XLogP of 12.56, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl-hydroxy-propylazanium is sourced from PubChem (CID 87484361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).