dihexadecyl(dipropyl)azanium nitrate

C38H80N2O3 — CID 21414138

IUPACdihexadecyl(dipropyl)azanium nitrate
SMILESCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCCCCCCCCCCCCCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C38H80N.NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39(35-7-3,36-8-4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;2-1(3)4/h5-38H2,1-4H3;/q+1;-1
InChIKeyLDOLWGBUNZVNAP-UHFFFAOYSA-N
MW613.07 g/mol
LogP13.35
Rot. Bonds34

About dihexadecyl(dipropyl)azanium nitrate

dihexadecyl(dipropyl)azanium nitrate (PubChem CID 21414138) has the molecular formula C38H80N2O3 and a molecular weight of 613.07 g/mol. Its IUPAC name is dihexadecyl(dipropyl)azanium nitrate.

Molecular Properties

Compound Namedihexadecyl(dipropyl)azanium nitrate
PubChem CID21414138
Molecular FormulaC38H80N2O3
Molecular Weight613.07 g/mol
Exact Mass612.62
IUPAC Namedihexadecyl(dipropyl)azanium nitrate
SMILESCCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCCCCCCCCCCCCCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C38H80N.NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39(35-7-3,36-8-4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;2-1(3)4/h5-38H2,1-4H3;/q+1;-1
InChIKeyLDOLWGBUNZVNAP-UHFFFAOYSA-N
XLogP13.35
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 513.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dihexadecyl(dipropyl)azanium nitrate 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

tetra(undecyl)azanium nitrate
CID 21396879
propyl-tri(tetradecyl)azanium
CID 22408967
dihexyl(dipropyl)azanium
CID 23088856
hexadecyl-[4-[hexadecyl(dipropyl)azaniumyl]butyl]-dipropylazanium
CID 122218461
propyl-tri(undecyl)azanium
CID 54352857
didecyl(dipropyl)azanium chloride
CID 16747386
tripropyl(tetracosyl)azanium bromide
CID 153322910
dibutyl-hexadecyl-propylazanium
CID 87194483
dodecyl(tripropyl)azanium hydroxide
CID 19814016
dimethyl-di(tetradecyl)azanium nitrate
CID 138754437
methanolate;tetraoctadecylazanium
CID 118496567
pentyl-tri(tridecyl)azanium
CID 87897500

Frequently Asked Questions

What is the IUPAC name of dihexadecyl(dipropyl)azanium nitrate?
The IUPAC name of dihexadecyl(dipropyl)azanium nitrate (CID 21414138) is dihexadecyl(dipropyl)azanium nitrate.
What is the SMILES notation for dihexadecyl(dipropyl)azanium nitrate?
The canonical SMILES for dihexadecyl(dipropyl)azanium nitrate is CCCCCCCCCCCCCCCC[N+](CCC)(CCC)CCCCCCCCCCCCCCCC.O=[N+]([O-])[O-].
What is the InChIKey of dihexadecyl(dipropyl)azanium nitrate?
The InChIKey is LDOLWGBUNZVNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N.NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-37-39(35-7-3,36-8-4)38-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2;2-1(3)4/h5-38H2,1-4H3;/q+1;-1.
What are the key properties of dihexadecyl(dipropyl)azanium nitrate?
dihexadecyl(dipropyl)azanium nitrate has a molecular weight of 613.07 g/mol, XLogP of 13.35, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihexadecyl(dipropyl)azanium nitrate is sourced from PubChem (CID 21414138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).