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

C17H20ClNO5 — CID 14911509

IUPAC[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20NO.ClHO4/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4;2-1(3,4)5/h5-12H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUAUVIFNYGPXUGX-UHFFFAOYSA-M
MW353.80 g/mol
LogP-1.24
Rot. Bonds1

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

[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 14911509) has the molecular formula C17H20ClNO5 and a molecular weight of 353.80 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID14911509
Molecular FormulaC17H20ClNO5
Molecular Weight353.80 g/mol
Exact Mass353.10
IUPAC Name[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20NO.ClHO4/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4;2-1(3,4)5/h5-12H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUAUVIFNYGPXUGX-UHFFFAOYSA-M
XLogP-1.24
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 perchlorate?
The IUPAC name of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 14911509) is [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is CC1=CC(=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is UAUVIFNYGPXUGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20NO.ClHO4/c1-13-11-16(12-14(2)19-13)6-5-15-7-9-17(10-8-15)18(3)4;2-1(3,4)5/h5-12H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-[2-(2,6-dimethylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 353.80 g/mol, XLogP of -1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 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 perchlorate is sourced from PubChem (CID 14911509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).