(1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol

C8H14N2O2 — CID 144886678

IUPAC(1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol
SMILESC=C(/C=C\C(O)=C\O)NCCN
InChIInChI=1S/C8H14N2O2/c1-7(10-5-4-9)2-3-8(12)6-11/h2-3,6,10-12H,1,4-5,9H2/b3-2-,8-6-
InChIKeyQGXYRHMQQKSVMK-RMFUBFLQSA-N
MW170.21 g/mol
LogP0.56
Rot. Bonds5

About (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol

(1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol (PubChem CID 144886678) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol.

Molecular Properties

Compound Name(1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol
PubChem CID144886678
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol
SMILESC=C(/C=C\C(O)=C\O)NCCN
InChIInChI=1S/C8H14N2O2/c1-7(10-5-4-9)2-3-8(12)6-11/h2-3,6,10-12H,1,4-5,9H2/b3-2-,8-6-
InChIKeyQGXYRHMQQKSVMK-RMFUBFLQSA-N
XLogP0.56
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol?
The IUPAC name of (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol (CID 144886678) is (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol.
What is the SMILES notation for (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol?
The canonical SMILES for (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol is C=C(/C=C\C(O)=C\O)NCCN.
What is the InChIKey of (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol?
The InChIKey is QGXYRHMQQKSVMK-RMFUBFLQSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-7(10-5-4-9)2-3-8(12)6-11/h2-3,6,10-12H,1,4-5,9H2/b3-2-,8-6-.
What are the key properties of (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol?
(1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol has a molecular weight of 170.21 g/mol, XLogP of 0.56, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-(2-aminoethylamino)hexa-1,3,5-triene-1,2-diol is sourced from PubChem (CID 144886678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).