azanium;heptanoate;tetrahydrate

C7H25NO6 — CID 172723496

IUPACazanium;heptanoate;tetrahydrate
SMILESCCCCCCC(=O)[O-].O.O.O.O.[NH4+]
InChIInChI=1S/C7H14O2.H3N.4H2O/c1-2-3-4-5-6-7(8)9;;;;;/h2-6H2,1H3,(H,8,9);1H3;4*1H2
InChIKeyGVHSWVSBNIATDX-UHFFFAOYSA-N
MW219.28 g/mol
LogP-2.22
Rot. Bonds5

About azanium;heptanoate;tetrahydrate

azanium;heptanoate;tetrahydrate (PubChem CID 172723496) has the molecular formula C7H25NO6 and a molecular weight of 219.28 g/mol. Its IUPAC name is azanium;heptanoate;tetrahydrate.

Molecular Properties

Compound Nameazanium;heptanoate;tetrahydrate
PubChem CID172723496
Molecular FormulaC7H25NO6
Molecular Weight219.28 g/mol
Exact Mass219.17
IUPAC Nameazanium;heptanoate;tetrahydrate
SMILESCCCCCCC(=O)[O-].O.O.O.O.[NH4+]
InChIInChI=1S/C7H14O2.H3N.4H2O/c1-2-3-4-5-6-7(8)9;;;;;/h2-6H2,1H3,(H,8,9);1H3;4*1H2
InChIKeyGVHSWVSBNIATDX-UHFFFAOYSA-N
XLogP-2.22
TPSA202.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 5-2.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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octaazanium;octakis(decanoate)
CID 20849288
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum;azanium;zinc;octadecanoate;tetradecanoate
CID 19601869
diazanium;ethanolate;nonanoate
CID 141132654
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
aluminum tris(dodecanoate)
CID 18764696
calcium;hexadecanoate;octadecanoate
CID 22065418
decanoate;lanthanum(3+)
CID 21139452
dimagnesium;octadecanoate
CID 19105820

Frequently Asked Questions

What is the IUPAC name of azanium;heptanoate;tetrahydrate?
The IUPAC name of azanium;heptanoate;tetrahydrate (CID 172723496) is azanium;heptanoate;tetrahydrate.
What is the SMILES notation for azanium;heptanoate;tetrahydrate?
The canonical SMILES for azanium;heptanoate;tetrahydrate is CCCCCCC(=O)[O-].O.O.O.O.[NH4+].
What is the InChIKey of azanium;heptanoate;tetrahydrate?
The InChIKey is GVHSWVSBNIATDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.H3N.4H2O/c1-2-3-4-5-6-7(8)9;;;;;/h2-6H2,1H3,(H,8,9);1H3;4*1H2.
What are the key properties of azanium;heptanoate;tetrahydrate?
azanium;heptanoate;tetrahydrate has a molecular weight of 219.28 g/mol, XLogP of -2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;heptanoate;tetrahydrate is sourced from PubChem (CID 172723496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).