N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine

C14H28N2S — CID 154964541

IUPACN'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine
SMILESCCSN(C/C=C(\C)CCC=C(C)C)CCN
InChIInChI=1S/C14H28N2S/c1-5-17-16(12-10-15)11-9-14(4)8-6-7-13(2)3/h7,9H,5-6,8,10-12,15H2,1-4H3/b14-9+
InChIKeyNSAFZXAZYTWCOZ-NTEUORMPSA-N
MW256.46 g/mol
LogP3.61
Rot. Bonds9

About N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine

N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine (PubChem CID 154964541) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine
PubChem CID154964541
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC NameN'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine
SMILESCCSN(C/C=C(\C)CCC=C(C)C)CCN
InChIInChI=1S/C14H28N2S/c1-5-17-16(12-10-15)11-9-14(4)8-6-7-13(2)3/h7,9H,5-6,8,10-12,15H2,1-4H3/b14-9+
InChIKeyNSAFZXAZYTWCOZ-NTEUORMPSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-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 N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine?
The IUPAC name of N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine (CID 154964541) is N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine.
What is the SMILES notation for N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine?
The canonical SMILES for N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine is CCSN(C/C=C(\C)CCC=C(C)C)CCN.
What is the InChIKey of N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine?
The InChIKey is NSAFZXAZYTWCOZ-NTEUORMPSA-N. The full InChI is InChI=1S/C14H28N2S/c1-5-17-16(12-10-15)11-9-14(4)8-6-7-13(2)3/h7,9H,5-6,8,10-12,15H2,1-4H3/b14-9+.
What are the key properties of N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine?
N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine has a molecular weight of 256.46 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E)-3,7-dimethylocta-2,6-dienyl]-N'-ethylsulfanylethane-1,2-diamine is sourced from PubChem (CID 154964541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).