(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine

C8H12N2 — CID 129109676

IUPAC(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
SMILESC=C/C(N)=C\C=C(\N)C=C
InChIInChI=1S/C8H12N2/c1-3-7(9)5-6-8(10)4-2/h3-6H,1-2,9-10H2/b7-5+,8-6+
InChIKeySBPHOXHPDQIHKW-KQQUZDAGSA-N
MW136.20 g/mol
LogP1.04
Rot. Bonds3

About (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine

(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine (PubChem CID 129109676) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine.

Molecular Properties

Compound Name(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
PubChem CID129109676
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine
SMILESC=C/C(N)=C\C=C(\N)C=C
InChIInChI=1S/C8H12N2/c1-3-7(9)5-6-8(10)4-2/h3-6H,1-2,9-10H2/b7-5+,8-6+
InChIKeySBPHOXHPDQIHKW-KQQUZDAGSA-N
XLogP1.04
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine?
The IUPAC name of (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine (CID 129109676) is (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine.
What is the SMILES notation for (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine?
The canonical SMILES for (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine is C=C/C(N)=C\C=C(\N)C=C.
What is the InChIKey of (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine?
The InChIKey is SBPHOXHPDQIHKW-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H12N2/c1-3-7(9)5-6-8(10)4-2/h3-6H,1-2,9-10H2/b7-5+,8-6+.
What are the key properties of (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine?
(3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine has a molecular weight of 136.20 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-octa-1,3,5,7-tetraene-3,6-diamine is sourced from PubChem (CID 129109676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).