(2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide

C20H30N4O2 — CID 123202656

IUPAC(2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide
SMILESC=CCNC(=O)/C(=C/C(=NC)C(/C=C(\CC)C(=O)NCC=C)=N/C)CC
InChIInChI=1S/C20H30N4O2/c1-7-11-23-19(25)15(9-3)13-17(21-5)18(22-6)14-16(10-4)20(26)24-12-8-2/h7-8,13-14H,1-2,9-12H2,3-6H3,(H,23,25)(H,24,26)/b15-13+,16-14+,21-17+,22-18+
InChIKeyXLVPIWPGCTXMAK-PPJSMFRSSA-N
MW358.49 g/mol
LogP2.41
Rot. Bonds11

About (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide

(2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide (PubChem CID 123202656) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide.

Molecular Properties

Compound Name(2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide
PubChem CID123202656
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name(2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide
SMILESC=CCNC(=O)/C(=C/C(=NC)C(/C=C(\CC)C(=O)NCC=C)=N/C)CC
InChIInChI=1S/C20H30N4O2/c1-7-11-23-19(25)15(9-3)13-17(21-5)18(22-6)14-16(10-4)20(26)24-12-8-2/h7-8,13-14H,1-2,9-12H2,3-6H3,(H,23,25)(H,24,26)/b15-13+,16-14+,21-17+,22-18+
InChIKeyXLVPIWPGCTXMAK-PPJSMFRSSA-N
XLogP2.41
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide?
The IUPAC name of (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide (CID 123202656) is (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide.
What is the SMILES notation for (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide?
The canonical SMILES for (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide is C=CCNC(=O)/C(=C/C(=NC)C(/C=C(\CC)C(=O)NCC=C)=N/C)CC.
What is the InChIKey of (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide?
The InChIKey is XLVPIWPGCTXMAK-PPJSMFRSSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-7-11-23-19(25)15(9-3)13-17(21-5)18(22-6)14-16(10-4)20(26)24-12-8-2/h7-8,13-14H,1-2,9-12H2,3-6H3,(H,23,25)(H,24,26)/b15-13+,16-14+,21-17+,22-18+.
What are the key properties of (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide?
(2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide has a molecular weight of 358.49 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,7-diethyl-4,5-bis(methylimino)-N,N'-bis(prop-2-enyl)octa-2,6-dienediamide is sourced from PubChem (CID 123202656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).