[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

C22H24ClN3 — CID 18457887

IUPAC[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccn2)cc1.[Cl-]
InChIInChI=1S/C22H24N3.ClH/c1-24(2)19-12-8-17(9-13-19)22(21-7-5-6-16-23-21)18-10-14-20(15-11-18)25(3)4;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyVSZJUUQXHBDLDN-UHFFFAOYSA-M
MW365.91 g/mol
LogP0.79
Rot. Bonds3

About [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 18457887) has the molecular formula C22H24ClN3 and a molecular weight of 365.91 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
PubChem CID18457887
Molecular FormulaC22H24ClN3
Molecular Weight365.91 g/mol
Exact Mass365.17
IUPAC Name[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccn2)cc1.[Cl-]
InChIInChI=1S/C22H24N3.ClH/c1-24(2)19-12-8-17(9-13-19)22(21-7-5-6-16-23-21)18-10-14-20(15-11-18)25(3)4;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyVSZJUUQXHBDLDN-UHFFFAOYSA-M
XLogP0.79
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 18457887) is [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccn2)cc1.[Cl-].
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The InChIKey is VSZJUUQXHBDLDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N3.ClH/c1-24(2)19-12-8-17(9-13-19)22(21-7-5-6-16-23-21)18-10-14-20(15-11-18)25(3)4;/h5-16H,1-4H3;1H/q+1;/p-1.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 365.91 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 18457887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).