(1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol

C8H12N2O — CID 89044953

IUPAC(1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol
SMILESC=C/C(N)=C\C(C=C)=C(/N)O
InChIInChI=1S/C8H12N2O/c1-3-6(8(10)11)5-7(9)4-2/h3-5,11H,1-2,9-10H2/b7-5+,8-6+
InChIKeyIOSSIIOPZJYYCV-KQQUZDAGSA-N
MW152.20 g/mol
LogP0.93
Rot. Bonds3

About (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol

(1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol (PubChem CID 89044953) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol
PubChem CID89044953
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name(1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol
SMILESC=C/C(N)=C\C(C=C)=C(/N)O
InChIInChI=1S/C8H12N2O/c1-3-6(8(10)11)5-7(9)4-2/h3-5,11H,1-2,9-10H2/b7-5+,8-6+
InChIKeyIOSSIIOPZJYYCV-KQQUZDAGSA-N
XLogP0.93
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol?
The IUPAC name of (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol (CID 89044953) is (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol is C=C/C(N)=C\C(C=C)=C(/N)O.
What is the InChIKey of (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol?
The InChIKey is IOSSIIOPZJYYCV-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-6(8(10)11)5-7(9)4-2/h3-5,11H,1-2,9-10H2/b7-5+,8-6+.
What are the key properties of (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol?
(1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol has a molecular weight of 152.20 g/mol, XLogP of 0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1,4-diamino-2-ethenylhexa-1,3,5-trien-1-ol is sourced from PubChem (CID 89044953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).