dimethyl-di(tetradecyl)azanium nitrate

C30H64N2O3 — CID 138754437

IUPACdimethyl-di(tetradecyl)azanium nitrate
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C30H64N.NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3)4/h5-30H2,1-4H3;/q+1;-1
InChIKeyHJAOKMNOCJBSJM-UHFFFAOYSA-N
MW500.85 g/mol
LogP10.23
Rot. Bonds26

About dimethyl-di(tetradecyl)azanium nitrate

dimethyl-di(tetradecyl)azanium nitrate (PubChem CID 138754437) has the molecular formula C30H64N2O3 and a molecular weight of 500.85 g/mol. Its IUPAC name is dimethyl-di(tetradecyl)azanium nitrate.

Molecular Properties

Compound Namedimethyl-di(tetradecyl)azanium nitrate
PubChem CID138754437
Molecular FormulaC30H64N2O3
Molecular Weight500.85 g/mol
Exact Mass500.49
IUPAC Namedimethyl-di(tetradecyl)azanium nitrate
SMILESCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.O=[N+]([O-])[O-]
InChIInChI=1S/C30H64N.NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3)4/h5-30H2,1-4H3;/q+1;-1
InChIKeyHJAOKMNOCJBSJM-UHFFFAOYSA-N
XLogP10.23
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 510.23
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'}

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Related Compounds

ethyl-dimethyl-octadecylazanium nitrate
CID 172736474
tetra(undecyl)azanium nitrate
CID 21396879
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
dodecyl-dimethyl-undecylazanium
CID 21491028

Frequently Asked Questions

What is the IUPAC name of dimethyl-di(tetradecyl)azanium nitrate?
The IUPAC name of dimethyl-di(tetradecyl)azanium nitrate (CID 138754437) is dimethyl-di(tetradecyl)azanium nitrate.
What is the SMILES notation for dimethyl-di(tetradecyl)azanium nitrate?
The canonical SMILES for dimethyl-di(tetradecyl)azanium nitrate is CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC.O=[N+]([O-])[O-].
What is the InChIKey of dimethyl-di(tetradecyl)azanium nitrate?
The InChIKey is HJAOKMNOCJBSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H64N.NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;2-1(3)4/h5-30H2,1-4H3;/q+1;-1.
What are the key properties of dimethyl-di(tetradecyl)azanium nitrate?
dimethyl-di(tetradecyl)azanium nitrate has a molecular weight of 500.85 g/mol, XLogP of 10.23, 26 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-di(tetradecyl)azanium nitrate is sourced from PubChem (CID 138754437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).