[(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane

C22H42N2O2 — CID 159404818

IUPAC[(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane
SMILESC=C.C=C.C=C.C=C.C=C.C=C.[CH2+]CC[N-][C@@H](C=O)CC(N)=O.[CH2+]C[CH2-]
InChIInChI=1S/C7H12N2O2.C3H6.6C2H4/c1-2-3-9-6(5-10)4-7(8)11;1-3-2;6*1-2/h5-6H,1-4H2,(H2,8,11);1-3H2;6*1-2H2/t6-;;;;;;;/m1......./s1
InChIKeyLNUWGDOLISMFFA-QCWBIAMCSA-N
MW366.59 g/mol
LogP5.89
Rot. Bonds6

About [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane

[(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane (PubChem CID 159404818) has the molecular formula C22H42N2O2 and a molecular weight of 366.59 g/mol. Its IUPAC name is [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane.

Molecular Properties

Compound Name[(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane
PubChem CID159404818
Molecular FormulaC22H42N2O2
Molecular Weight366.59 g/mol
Exact Mass366.32
IUPAC Name[(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane
SMILESC=C.C=C.C=C.C=C.C=C.C=C.[CH2+]CC[N-][C@@H](C=O)CC(N)=O.[CH2+]C[CH2-]
InChIInChI=1S/C7H12N2O2.C3H6.6C2H4/c1-2-3-9-6(5-10)4-7(8)11;1-3-2;6*1-2/h5-6H,1-4H2,(H2,8,11);1-3H2;6*1-2H2/t6-;;;;;;;/m1......./s1
InChIKeyLNUWGDOLISMFFA-QCWBIAMCSA-N
XLogP5.89
TPSA74.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane?
The IUPAC name of [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane (CID 159404818) is [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane.
What is the SMILES notation for [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane?
The canonical SMILES for [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane is C=C.C=C.C=C.C=C.C=C.C=C.[CH2+]CC[N-][C@@H](C=O)CC(N)=O.[CH2+]C[CH2-].
What is the InChIKey of [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane?
The InChIKey is LNUWGDOLISMFFA-QCWBIAMCSA-N. The full InChI is InChI=1S/C7H12N2O2.C3H6.6C2H4/c1-2-3-9-6(5-10)4-7(8)11;1-3-2;6*1-2/h5-6H,1-4H2,(H2,8,11);1-3H2;6*1-2H2/t6-;;;;;;;/m1......./s1.
What are the key properties of [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane?
[(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane has a molecular weight of 366.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-amino-1,4-dioxobutan-2-yl]-propylazanide;ethene;propane is sourced from PubChem (CID 159404818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).