(E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one

C11H26N6O — CID 22013380

IUPAC(E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one
SMILESCNC(/C=C/C(=O)C(NC)(NC)NC)(NC)NC
InChIInChI=1S/C11H26N6O/c1-12-10(13-2,14-3)8-7-9(18)11(15-4,16-5)17-6/h7-8,12-17H,1-6H3/b8-7+
InChIKeyGZEAMCPHMKBNGO-BQYQJAHWSA-N
MW258.37 g/mol
LogP-2.26
Rot. Bonds9

About (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one

(E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one (PubChem CID 22013380) has the molecular formula C11H26N6O and a molecular weight of 258.37 g/mol. Its IUPAC name is (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one
PubChem CID22013380
Molecular FormulaC11H26N6O
Molecular Weight258.37 g/mol
Exact Mass258.22
IUPAC Name(E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one
SMILESCNC(/C=C/C(=O)C(NC)(NC)NC)(NC)NC
InChIInChI=1S/C11H26N6O/c1-12-10(13-2,14-3)8-7-9(18)11(15-4,16-5)17-6/h7-8,12-17H,1-6H3/b8-7+
InChIKeyGZEAMCPHMKBNGO-BQYQJAHWSA-N
XLogP-2.26
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.37
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one?
The IUPAC name of (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one (CID 22013380) is (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one?
The canonical SMILES for (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one is CNC(/C=C/C(=O)C(NC)(NC)NC)(NC)NC.
What is the InChIKey of (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one?
The InChIKey is GZEAMCPHMKBNGO-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H26N6O/c1-12-10(13-2,14-3)8-7-9(18)11(15-4,16-5)17-6/h7-8,12-17H,1-6H3/b8-7+.
What are the key properties of (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one?
(E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one has a molecular weight of 258.37 g/mol, XLogP of -2.26, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,5,5,5-hexakis(methylamino)pent-3-en-2-one is sourced from PubChem (CID 22013380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).