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

C22H25N2O+ — CID 53424692

IUPAC[6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium
SMILESCC1=CC(c2ccccc2N(C)C)=CC(=C2C=CC=CC2=[N+](C)C)O1
InChIInChI=1S/C22H25N2O/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/q+1
InChIKeyHNCZEEIACFGTKE-UHFFFAOYSA-N
MW333.46 g/mol
LogP4.16
Rot. Bonds2

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

[6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium (PubChem CID 53424692) has the molecular formula C22H25N2O+ and a molecular weight of 333.46 g/mol. Its IUPAC name is [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium
PubChem CID53424692
Molecular FormulaC22H25N2O+
Molecular Weight333.46 g/mol
Exact Mass333.20
IUPAC Name[6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium
SMILESCC1=CC(c2ccccc2N(C)C)=CC(=C2C=CC=CC2=[N+](C)C)O1
InChIInChI=1S/C22H25N2O/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/q+1
InChIKeyHNCZEEIACFGTKE-UHFFFAOYSA-N
XLogP4.16
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium (CID 53424692) is [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium is CC1=CC(c2ccccc2N(C)C)=CC(=C2C=CC=CC2=[N+](C)C)O1.
What is the InChIKey of [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium?
The InChIKey is HNCZEEIACFGTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N2O/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/q+1.
What are the key properties of [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium?
[6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium has a molecular weight of 333.46 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[2-(dimethylamino)phenyl]-6-methylpyran-2-ylidene]cyclohexa-2,4-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 53424692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).