(1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium

C5H14N2O+2 — CID 58250181

IUPAC(1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium
SMILESCC(CCO)C(=[NH2+])[NH3+]
InChIInChI=1S/C5H12N2O/c1-4(2-3-8)5(6)7/h4,8H,2-3H2,1H3,(H3,6,7)/p+2
InChIKeyGOGGTZSWVIHFIM-UHFFFAOYSA-P
MW118.18 g/mol
LogP-2.60
Rot. Bonds3

About (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium

(1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium (PubChem CID 58250181) has the molecular formula C5H14N2O+2 and a molecular weight of 118.18 g/mol. Its IUPAC name is (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium.

Molecular Properties

Compound Name(1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium
PubChem CID58250181
Molecular FormulaC5H14N2O+2
Molecular Weight118.18 g/mol
Exact Mass118.11
IUPAC Name(1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium
SMILESCC(CCO)C(=[NH2+])[NH3+]
InChIInChI=1S/C5H12N2O/c1-4(2-3-8)5(6)7/h4,8H,2-3H2,1H3,(H3,6,7)/p+2
InChIKeyGOGGTZSWVIHFIM-UHFFFAOYSA-P
XLogP-2.60
TPSA73.46 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium?
The IUPAC name of (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium (CID 58250181) is (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium.
What is the SMILES notation for (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium?
The canonical SMILES for (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium is CC(CCO)C(=[NH2+])[NH3+].
What is the InChIKey of (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium?
The InChIKey is GOGGTZSWVIHFIM-UHFFFAOYSA-P. The full InChI is InChI=1S/C5H12N2O/c1-4(2-3-8)5(6)7/h4,8H,2-3H2,1H3,(H3,6,7)/p+2.
What are the key properties of (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium?
(1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium has a molecular weight of 118.18 g/mol, XLogP of -2.60, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azaniumyl-4-hydroxy-2-methylbutylidene)azanium is sourced from PubChem (CID 58250181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).