[(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium

C8H14NO2+ — CID 144703328

IUPAC[(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium
SMILESC=C/C=C(\C=C/[NH2+]O)OCC
InChIInChI=1S/C8H13NO2/c1-3-5-8(11-4-2)6-7-9-10/h3,5-7,9-10H,1,4H2,2H3/p+1/b7-6-,8-5+
InChIKeyRYCSJXKDIRWCEZ-WNXMRAAYSA-O
MW156.20 g/mol
LogP0.56
Rot. Bonds5

About [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium

[(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium (PubChem CID 144703328) has the molecular formula C8H14NO2+ and a molecular weight of 156.20 g/mol. Its IUPAC name is [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium.

Molecular Properties

Compound Name[(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium
PubChem CID144703328
Molecular FormulaC8H14NO2+
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name[(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium
SMILESC=C/C=C(\C=C/[NH2+]O)OCC
InChIInChI=1S/C8H13NO2/c1-3-5-8(11-4-2)6-7-9-10/h3,5-7,9-10H,1,4H2,2H3/p+1/b7-6-,8-5+
InChIKeyRYCSJXKDIRWCEZ-WNXMRAAYSA-O
XLogP0.56
TPSA46.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3Z)-5-(3-methoxypropoxy)hexa-1,3,5-trien-1-amine
CID 88274497
(1Z,3E)-4-methoxyhexa-1,3,5-trien-1-amine
CID 89034464
(1Z,3Z)-3,4-dimethoxyhexa-1,3,5-trien-1-amine
CID 89143649
(1Z,3E)-3-methoxyhexa-1,3,5-trien-1-amine
CID 89143709
(1Z,3E)-3-butoxy-1-nitrosohexa-1,3,5-triene
CID 89366755
(1Z,3E)-3-methoxypenta-1,3-dien-1-amine
CID 129113130
(E)-2-[6-[(Z)-prop-1-enyl]-2,3-dihydro-1,4-dioxin-5-yl]ethenamine
CID 138710993
ethane;(1Z,3E)-3-methoxyhexa-1,3,5-trien-1-amine
CID 144746928
(1Z,3Z,5E)-2,6-dimethoxyhepta-1,3,5-trien-1-amine
CID 153559740
2H-oxazine;2H-pyran
CID 157407679
N-[(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]hydroxylamine
CID 144703329

Frequently Asked Questions

What is the IUPAC name of [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium?
The IUPAC name of [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium (CID 144703328) is [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium.
What is the SMILES notation for [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium?
The canonical SMILES for [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium is C=C/C=C(\C=C/[NH2+]O)OCC.
What is the InChIKey of [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium?
The InChIKey is RYCSJXKDIRWCEZ-WNXMRAAYSA-O. The full InChI is InChI=1S/C8H13NO2/c1-3-5-8(11-4-2)6-7-9-10/h3,5-7,9-10H,1,4H2,2H3/p+1/b7-6-,8-5+.
What are the key properties of [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium?
[(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium has a molecular weight of 156.20 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3E)-3-ethoxyhexa-1,3,5-trienyl]-hydroxyazanium is sourced from PubChem (CID 144703328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).