aminoazanium;octadecanoate

C18H40N2O2 — CID 161398696

IUPACaminoazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].N[NH3+]
InChIInChI=1S/C18H36O2.H4N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2/h2-17H2,1H3,(H,19,20);1-2H2
InChIKeyVTYFBEUGCXDTQK-UHFFFAOYSA-N
MW316.53 g/mol
LogP3.10
Rot. Bonds16

About aminoazanium;octadecanoate

aminoazanium;octadecanoate (PubChem CID 161398696) has the molecular formula C18H40N2O2 and a molecular weight of 316.53 g/mol. Its IUPAC name is aminoazanium;octadecanoate.

Molecular Properties

Compound Nameaminoazanium;octadecanoate
PubChem CID161398696
Molecular FormulaC18H40N2O2
Molecular Weight316.53 g/mol
Exact Mass316.31
IUPAC Nameaminoazanium;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].N[NH3+]
InChIInChI=1S/C18H36O2.H4N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2/h2-17H2,1H3,(H,19,20);1-2H2
InChIKeyVTYFBEUGCXDTQK-UHFFFAOYSA-N
XLogP3.10
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

aminoazanium;decanoate
CID 158292126
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
manganese(2+);bis(tricosanoate)
CID 100951425
decanoate;lanthanum(3+)
CID 21139452

Frequently Asked Questions

What is the IUPAC name of aminoazanium;octadecanoate?
The IUPAC name of aminoazanium;octadecanoate (CID 161398696) is aminoazanium;octadecanoate.
What is the SMILES notation for aminoazanium;octadecanoate?
The canonical SMILES for aminoazanium;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].N[NH3+].
What is the InChIKey of aminoazanium;octadecanoate?
The InChIKey is VTYFBEUGCXDTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.H4N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2/h2-17H2,1H3,(H,19,20);1-2H2.
What are the key properties of aminoazanium;octadecanoate?
aminoazanium;octadecanoate has a molecular weight of 316.53 g/mol, XLogP of 3.10, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminoazanium;octadecanoate is sourced from PubChem (CID 161398696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).