triazanium;butanoate;ethanolate

C8H29N3O4 — CID 141132655

IUPACtriazanium;butanoate;ethanolate
SMILESCCCC(=O)[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C4H8O2.2C2H5O.3H3N/c1-2-3-4(5)6;2*1-2-3;;;/h2-3H2,1H3,(H,5,6);2*2H2,1H3;3*1H3/q;2*-1;;;/p+2
InChIKeyFOINSINGCAXFJI-UHFFFAOYSA-P
MW231.34 g/mol
LogP-0.60
Rot. Bonds2

About triazanium;butanoate;ethanolate

triazanium;butanoate;ethanolate (PubChem CID 141132655) has the molecular formula C8H29N3O4 and a molecular weight of 231.34 g/mol. Its IUPAC name is triazanium;butanoate;ethanolate.

Molecular Properties

Compound Nametriazanium;butanoate;ethanolate
PubChem CID141132655
Molecular FormulaC8H29N3O4
Molecular Weight231.34 g/mol
Exact Mass231.22
IUPAC Nametriazanium;butanoate;ethanolate
SMILESCCCC(=O)[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C4H8O2.2C2H5O.3H3N/c1-2-3-4(5)6;2*1-2-3;;;/h2-3H2,1H3,(H,5,6);2*2H2,1H3;3*1H3/q;2*-1;;;/p+2
InChIKeyFOINSINGCAXFJI-UHFFFAOYSA-P
XLogP-0.60
TPSA195.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

butanoate;ytterbium(2+)
CID 88777454
silver butanoate
CID 14944495
tetrapotassium;butanoate
CID 140982885
strontium butanoate
CID 19035288
butanoate;bis(rhodium(3+))
CID 173415846
butanoate;tin(4+)
CID 159447903
potassium butanoate
CID 23677461
magnesium butanoate
CID 6453218
disodium;butanoate;hydroxide
CID 173219323
butanoate;silicon(4+);titanium(4+)
CID 158800899
butanoate;titanium(2+);acetate
CID 87845450
butanoate;carbanide;chromium(3+)
CID 158360920

Frequently Asked Questions

What is the IUPAC name of triazanium;butanoate;ethanolate?
The IUPAC name of triazanium;butanoate;ethanolate (CID 141132655) is triazanium;butanoate;ethanolate.
What is the SMILES notation for triazanium;butanoate;ethanolate?
The canonical SMILES for triazanium;butanoate;ethanolate is CCCC(=O)[O-].CC[O-].CC[O-].[NH4+].[NH4+].[NH4+].
What is the InChIKey of triazanium;butanoate;ethanolate?
The InChIKey is FOINSINGCAXFJI-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H8O2.2C2H5O.3H3N/c1-2-3-4(5)6;2*1-2-3;;;/h2-3H2,1H3,(H,5,6);2*2H2,1H3;3*1H3/q;2*-1;;;/p+2.
What are the key properties of triazanium;butanoate;ethanolate?
triazanium;butanoate;ethanolate has a molecular weight of 231.34 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triazanium;butanoate;ethanolate is sourced from PubChem (CID 141132655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).