(3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine

C12H18N3O+ — CID 118245710

IUPAC(3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C=C\OCCn1cc[n+](C)c1
InChIInChI=1S/C12H18N3O/c1-3-12(13)5-4-9-16-10-8-15-7-6-14(2)11-15/h3-7,9,11H,1,8,10,13H2,2H3/q+1/b9-4+,12-5+
InChIKeyWQSYDHHPQUFEDQ-XFRMRLMGSA-N
MW220.30 g/mol
LogP0.87
Rot. Bonds6

About (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine

(3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine (PubChem CID 118245710) has the molecular formula C12H18N3O+ and a molecular weight of 220.30 g/mol. Its IUPAC name is (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine
PubChem CID118245710
Molecular FormulaC12H18N3O+
Molecular Weight220.30 g/mol
Exact Mass220.14
IUPAC Name(3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C=C\OCCn1cc[n+](C)c1
InChIInChI=1S/C12H18N3O/c1-3-12(13)5-4-9-16-10-8-15-7-6-14(2)11-15/h3-7,9,11H,1,8,10,13H2,2H3/q+1/b9-4+,12-5+
InChIKeyWQSYDHHPQUFEDQ-XFRMRLMGSA-N
XLogP0.87
TPSA44.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine (CID 118245710) is (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine is C=C/C(N)=C\C=C\OCCn1cc[n+](C)c1.
What is the InChIKey of (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine?
The InChIKey is WQSYDHHPQUFEDQ-XFRMRLMGSA-N. The full InChI is InChI=1S/C12H18N3O/c1-3-12(13)5-4-9-16-10-8-15-7-6-14(2)11-15/h3-7,9,11H,1,8,10,13H2,2H3/q+1/b9-4+,12-5+.
What are the key properties of (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine?
(3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine has a molecular weight of 220.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 118245710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).