3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate

C16H33N4O6Y3-5 — CID 157124816

IUPAC3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate
SMILESCC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C[C-]=O)=NCN.NCN.O.[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C5H9N2O.2C4H5O2.CH6N2.2CH3.H2O.3Y/c1-5(2-3-8)7-4-6;2*1-4(6)2-3-5;2-1-3;;;;;;/h2,4,6H2,1H3;2*2H2,1H3;1-3H2;2*1H3;1H2;;;/q3*-1;;2*-1;;;;
InChIKeyUUWCOHSZVZSISV-UHFFFAOYSA-N
MW644.18 g/mol
LogP-1.06
Rot. Bonds7

About 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate

3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate (PubChem CID 157124816) has the molecular formula C16H33N4O6Y3-5 and a molecular weight of 644.18 g/mol. Its IUPAC name is 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate.

Molecular Properties

Compound Name3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate
PubChem CID157124816
Molecular FormulaC16H33N4O6Y3-5
Molecular Weight644.18 g/mol
Exact Mass643.96
IUPAC Name3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate
SMILESCC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C[C-]=O)=NCN.NCN.O.[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C5H9N2O.2C4H5O2.CH6N2.2CH3.H2O.3Y/c1-5(2-3-8)7-4-6;2*1-4(6)2-3-5;2-1-3;;;;;;/h2,4,6H2,1H3;2*2H2,1H3;1-3H2;2*1H3;1H2;;;/q3*-1;;2*-1;;;;
InChIKeyUUWCOHSZVZSISV-UHFFFAOYSA-N
XLogP-1.06
TPSA207.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.18
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-dimethylpentane-2,4-diimine;methanamine;methane;pentane-2,4-dione
CID 159734996
butane-2,3-dione;2-[(hydroxyamino)methylimino]pentan-3-one;2-[[(Z)-3-oxobutan-2-ylideneamino]oxymethylimino]pentan-3-one
CID 172958677

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate?
The IUPAC name of 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate (CID 157124816) is 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate.
What is the SMILES notation for 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate?
The canonical SMILES for 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate is CC(=O)C[C-]=O.CC(=O)C[C-]=O.CC(C[C-]=O)=NCN.NCN.O.[CH3-].[CH3-].[Y].[Y].[Y].
What is the InChIKey of 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate?
The InChIKey is UUWCOHSZVZSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2O.2C4H5O2.CH6N2.2CH3.H2O.3Y/c1-5(2-3-8)7-4-6;2*1-4(6)2-3-5;2-1-3;;;;;;/h2,4,6H2,1H3;2*2H2,1H3;1-3H2;2*1H3;1H2;;;/q3*-1;;2*-1;;;;.
What are the key properties of 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate?
3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate has a molecular weight of 644.18 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylimino)butan-1-one;bis(butane-1,3-dione);carbanide;methanediamine;tris(yttrium);hydrate is sourced from PubChem (CID 157124816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).