4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium

C9H14NO+ — CID 123934866

IUPAC4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium
SMILESC=CC(=CC(=C)[N+](=C)C)OC
InChIInChI=1S/C9H14NO/c1-6-9(11-5)7-8(2)10(3)4/h6-7H,1-3H2,4-5H3/q+1
InChIKeyXNHIVGTYVZLURO-UHFFFAOYSA-N
MW152.22 g/mol
LogP1.56
Rot. Bonds4

About 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium

4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium (PubChem CID 123934866) has the molecular formula C9H14NO+ and a molecular weight of 152.22 g/mol. Its IUPAC name is 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium.

Molecular Properties

Compound Name4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium
PubChem CID123934866
Molecular FormulaC9H14NO+
Molecular Weight152.22 g/mol
Exact Mass152.11
IUPAC Name4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium
SMILESC=CC(=CC(=C)[N+](=C)C)OC
InChIInChI=1S/C9H14NO/c1-6-9(11-5)7-8(2)10(3)4/h6-7H,1-3H2,4-5H3/q+1
InChIKeyXNHIVGTYVZLURO-UHFFFAOYSA-N
XLogP1.56
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium?
The IUPAC name of 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium (CID 123934866) is 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium.
What is the SMILES notation for 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium?
The canonical SMILES for 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium is C=CC(=CC(=C)[N+](=C)C)OC.
What is the InChIKey of 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium?
The InChIKey is XNHIVGTYVZLURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO/c1-6-9(11-5)7-8(2)10(3)4/h6-7H,1-3H2,4-5H3/q+1.
What are the key properties of 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium?
4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium has a molecular weight of 152.22 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxyhexa-1,3,5-trien-2-yl-methyl-methylideneazanium is sourced from PubChem (CID 123934866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).