[(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide

C22H25IN2O — CID 21120900

IUPAC[(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide
SMILESCC1=CC(c2ccccc2N(C)C)=C/C(=C2/C=CC=CC2=[N+](C)C)O1.[I-]
InChIInChI=1S/C22H25N2O.HI/c1-16-14-17(18-10-6-8-12-20(18)23(2)3)15-22(25-16)19-11-7-9-13-21(19)24(4)5;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyYWVBTHUCZPXULH-UHFFFAOYSA-M
MW460.36 g/mol
LogP1.17
Rot. Bonds2

About [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide

[(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide (PubChem CID 21120900) has the molecular formula C22H25IN2O and a molecular weight of 460.36 g/mol. Its IUPAC name is [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide
PubChem CID21120900
Molecular FormulaC22H25IN2O
Molecular Weight460.36 g/mol
Exact Mass460.10
IUPAC Name[(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide
SMILESCC1=CC(c2ccccc2N(C)C)=C/C(=C2/C=CC=CC2=[N+](C)C)O1.[I-]
InChIInChI=1S/C22H25N2O.HI/c1-16-14-17(18-10-6-8-12-20(18)23(2)3)15-22(25-16)19-11-7-9-13-21(19)24(4)5;/h6-15H,1-5H3;1H/q+1;/p-1
InChIKeyYWVBTHUCZPXULH-UHFFFAOYSA-M
XLogP1.17
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide?
The IUPAC name of [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide (CID 21120900) is [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide?
The canonical SMILES for [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide is CC1=CC(c2ccccc2N(C)C)=C/C(=C2/C=CC=CC2=[N+](C)C)O1.[I-].
What is the InChIKey of [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide?
The InChIKey is YWVBTHUCZPXULH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H25N2O.HI/c1-16-14-17(18-10-6-8-12-20(18)23(2)3)15-22(25-16)19-11-7-9-13-21(19)24(4)5;/h6-15H,1-5H3;1H/q+1;/p-1.
What are the key properties of [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide?
[(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide has a molecular weight of 460.36 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 21120900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).