(3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine

C21H38N2 — CID 166864374

IUPAC(3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine
SMILESC=C/C(=C\C=C(/C=C)NC(C)(CC)CC)NCC(C)(CC)CC
InChIInChI=1S/C21H38N2/c1-9-18(22-17-20(7,11-3)12-4)15-16-19(10-2)23-21(8,13-5)14-6/h9-10,15-16,22-23H,1-2,11-14,17H2,3-8H3/b18-15+,19-16+
InChIKeyICRGKNHTWUNDSF-GTLAIDDRSA-N
MW318.55 g/mol
LogP5.71
Rot. Bonds12

About (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine

(3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine (PubChem CID 166864374) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine.

Molecular Properties

Compound Name(3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine
PubChem CID166864374
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name(3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine
SMILESC=C/C(=C\C=C(/C=C)NC(C)(CC)CC)NCC(C)(CC)CC
InChIInChI=1S/C21H38N2/c1-9-18(22-17-20(7,11-3)12-4)15-16-19(10-2)23-21(8,13-5)14-6/h9-10,15-16,22-23H,1-2,11-14,17H2,3-8H3/b18-15+,19-16+
InChIKeyICRGKNHTWUNDSF-GTLAIDDRSA-N
XLogP5.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine?
The IUPAC name of (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine (CID 166864374) is (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine.
What is the SMILES notation for (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine?
The canonical SMILES for (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine is C=C/C(=C\C=C(/C=C)NC(C)(CC)CC)NCC(C)(CC)CC.
What is the InChIKey of (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine?
The InChIKey is ICRGKNHTWUNDSF-GTLAIDDRSA-N. The full InChI is InChI=1S/C21H38N2/c1-9-18(22-17-20(7,11-3)12-4)15-16-19(10-2)23-21(8,13-5)14-6/h9-10,15-16,22-23H,1-2,11-14,17H2,3-8H3/b18-15+,19-16+.
What are the key properties of (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine?
(3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine has a molecular weight of 318.55 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-N-(2-ethyl-2-methylbutyl)-6-N-(3-methylpentan-3-yl)octa-1,3,5,7-tetraene-3,6-diamine is sourced from PubChem (CID 166864374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).