[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C17H20NO+ — CID 14911510

IUPAC[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1
InChIInChI=1S/C17H20NO/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4/h5-12H,1-4H3/q+1
InChIKeyCISIRJYWDLEJSO-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.52
Rot. Bonds1

About [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 14911510) has the molecular formula C17H20NO+ and a molecular weight of 254.35 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID14911510
Molecular FormulaC17H20NO+
Molecular Weight254.35 g/mol
Exact Mass254.15
IUPAC Name[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1
InChIInChI=1S/C17H20NO/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4/h5-12H,1-4H3/q+1
InChIKeyCISIRJYWDLEJSO-UHFFFAOYSA-N
XLogP3.52
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 14911510) is [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1.
What is the InChIKey of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is CISIRJYWDLEJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4/h5-12H,1-4H3/q+1.
What are the key properties of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 254.35 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 14911510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).