dodecyl(methyl)azanium nitrate

C13H30N2O3 — CID 161374202

IUPACdodecyl(methyl)azanium nitrate
SMILESCCCCCCCCCCCC[NH2+]C.O=[N+]([O-])[O-]
InChIInChI=1S/C13H29N.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;2-1(3)4/h14H,3-13H2,1-2H3;/q;-1/p+1
InChIKeyVQWBSUQSWGEHII-UHFFFAOYSA-O
MW262.39 g/mol
LogP2.86
Rot. Bonds11

About dodecyl(methyl)azanium nitrate

dodecyl(methyl)azanium nitrate (PubChem CID 161374202) has the molecular formula C13H30N2O3 and a molecular weight of 262.39 g/mol. Its IUPAC name is dodecyl(methyl)azanium nitrate.

Molecular Properties

Compound Namedodecyl(methyl)azanium nitrate
PubChem CID161374202
Molecular FormulaC13H30N2O3
Molecular Weight262.39 g/mol
Exact Mass262.23
IUPAC Namedodecyl(methyl)azanium nitrate
SMILESCCCCCCCCCCCC[NH2+]C.O=[N+]([O-])[O-]
InChIInChI=1S/C13H29N.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;2-1(3)4/h14H,3-13H2,1-2H3;/q;-1/p+1
InChIKeyVQWBSUQSWGEHII-UHFFFAOYSA-O
XLogP2.86
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 52.86
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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Related Compounds

butyl(methyl)azanium nitrate
CID 134897425
methyl(tridecyl)azanium sulfate
CID 138754430
methyl(tridecyl)azanium;pentanoate
CID 87857166
tetra(undecyl)azanium nitrate
CID 21396879
1-nitrotriacontane
CID 154217337
dihexadecyl(dipropyl)azanium nitrate
CID 21414138
dimethyl-di(tetradecyl)azanium nitrate
CID 138754437
butyl(methyl)azanium;hydrogen sulfate
CID 156631435
6-(methylazaniumyl)hexan-1-olate
CID 101435332
dotriacontyl(oxido)azanium
CID 141095067
ethyl-dimethyl-octadecylazanium nitrate
CID 172736474
7-nitrohexadecane
CID 87201115

Frequently Asked Questions

What is the IUPAC name of dodecyl(methyl)azanium nitrate?
The IUPAC name of dodecyl(methyl)azanium nitrate (CID 161374202) is dodecyl(methyl)azanium nitrate.
What is the SMILES notation for dodecyl(methyl)azanium nitrate?
The canonical SMILES for dodecyl(methyl)azanium nitrate is CCCCCCCCCCCC[NH2+]C.O=[N+]([O-])[O-].
What is the InChIKey of dodecyl(methyl)azanium nitrate?
The InChIKey is VQWBSUQSWGEHII-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H29N.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-2;2-1(3)4/h14H,3-13H2,1-2H3;/q;-1/p+1.
What are the key properties of dodecyl(methyl)azanium nitrate?
dodecyl(methyl)azanium nitrate has a molecular weight of 262.39 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(methyl)azanium nitrate is sourced from PubChem (CID 161374202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).