[(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium

C8H13N2O+ — CID 143189899

IUPAC[(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium
SMILESCC/C=C\C=C(\C#N)[NH2+]OC
InChIInChI=1S/C8H12N2O/c1-3-4-5-6-8(7-9)10-11-2/h4-6,10H,3H2,1-2H3/p+1/b5-4-,8-6-
InChIKeyHNSDFMSDFDXXNN-NADLECRISA-O
MW153.20 g/mol
LogP0.48
Rot. Bonds4

About [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium

[(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium (PubChem CID 143189899) has the molecular formula C8H13N2O+ and a molecular weight of 153.20 g/mol. Its IUPAC name is [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium.

Molecular Properties

Compound Name[(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium
PubChem CID143189899
Molecular FormulaC8H13N2O+
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC Name[(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium
SMILESCC/C=C\C=C(\C#N)[NH2+]OC
InChIInChI=1S/C8H12N2O/c1-3-4-5-6-8(7-9)10-11-2/h4-6,10H,3H2,1-2H3/p+1/b5-4-,8-6-
InChIKeyHNSDFMSDFDXXNN-NADLECRISA-O
XLogP0.48
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(2Z,4Z)-hepta-2,4-dien-2-yl]-methoxyazanium
CID 142322439
(2E,4E)-2-[(E)-2-methylbut-1-enyl]hepta-2,4-dienenitrile
CID 167485877
(2E)-1-methoxyhepta-2,4-dien-2-amine
CID 178080633
(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile
CID 126595988
(5E)-octa-3,5-diene
CID 173104147
ethane;(2E,4Z)-hepta-2,4-dien-2-ol
CID 142115176
(2E,4E)-2-methylhepta-2,4-dien-1-ol
CID 173250100
1-methoxydodeca-1,3,5,7,9-pentaene
CID 71335564
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
(2E,4Z)-2-methylhepta-2,4-diene-1-thiol
CID 145391343
(2Z,4Z)-N-methylhepta-2,4-dien-2-amine
CID 89431682
(1E,3E)-1-methylsulfanyl-1-propylsulfanylhexa-1,3-diene
CID 139386659

Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium?
The IUPAC name of [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium (CID 143189899) is [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium.
What is the SMILES notation for [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium?
The canonical SMILES for [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium is CC/C=C\C=C(\C#N)[NH2+]OC.
What is the InChIKey of [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium?
The InChIKey is HNSDFMSDFDXXNN-NADLECRISA-O. The full InChI is InChI=1S/C8H12N2O/c1-3-4-5-6-8(7-9)10-11-2/h4-6,10H,3H2,1-2H3/p+1/b5-4-,8-6-.
What are the key properties of [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium?
[(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium has a molecular weight of 153.20 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z)-1-cyanohexa-1,3-dienyl]-methoxyazanium is sourced from PubChem (CID 143189899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).