hexylazanium nitrate

C6H16N2O3 — CID 89052169

IUPAChexylazanium nitrate
SMILESCCCCCC[NH3+].O=[N+]([O-])[O-]
InChIInChI=1S/C6H15N.NO3/c1-2-3-4-5-6-7;2-1(3)4/h2-7H2,1H3;/q;-1/p+1
InChIKeyZVPVMEBWOZHKKB-UHFFFAOYSA-O
MW164.20 g/mol
LogP0.57
Rot. Bonds4

About hexylazanium nitrate

hexylazanium nitrate (PubChem CID 89052169) has the molecular formula C6H16N2O3 and a molecular weight of 164.20 g/mol. Its IUPAC name is hexylazanium nitrate.

Molecular Properties

Compound Namehexylazanium nitrate
PubChem CID89052169
Molecular FormulaC6H16N2O3
Molecular Weight164.20 g/mol
Exact Mass164.12
IUPAC Namehexylazanium nitrate
SMILESCCCCCC[NH3+].O=[N+]([O-])[O-]
InChIInChI=1S/C6H15N.NO3/c1-2-3-4-5-6-7;2-1(3)4/h2-7H2,1H3;/q;-1/p+1
InChIKeyZVPVMEBWOZHKKB-UHFFFAOYSA-O
XLogP0.57
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 50.57
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of hexylazanium nitrate?
The IUPAC name of hexylazanium nitrate (CID 89052169) is hexylazanium nitrate.
What is the SMILES notation for hexylazanium nitrate?
The canonical SMILES for hexylazanium nitrate is CCCCCC[NH3+].O=[N+]([O-])[O-].
What is the InChIKey of hexylazanium nitrate?
The InChIKey is ZVPVMEBWOZHKKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15N.NO3/c1-2-3-4-5-6-7;2-1(3)4/h2-7H2,1H3;/q;-1/p+1.
What are the key properties of hexylazanium nitrate?
hexylazanium nitrate has a molecular weight of 164.20 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexylazanium nitrate is sourced from PubChem (CID 89052169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).