[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C23H24N3O2+ — CID 69131976

IUPAC[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C23H23N3O2/c1-25(2)19-10-5-16(6-11-19)22(17-7-12-20(13-8-17)26(3)4)21-14-9-18(15-24-21)23(27)28/h5-15H,1-4H3/p+1
InChIKeyITGGSIZRKOBNDF-UHFFFAOYSA-O
MW374.46 g/mol
LogP3.49
Rot. Bonds4

About [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 69131976) has the molecular formula C23H24N3O2+ and a molecular weight of 374.46 g/mol. Its IUPAC name is [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID69131976
Molecular FormulaC23H24N3O2+
Molecular Weight374.46 g/mol
Exact Mass374.19
IUPAC Name[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C23H23N3O2/c1-25(2)19-10-5-16(6-11-19)22(17-7-12-20(13-8-17)26(3)4)21-14-9-18(15-24-21)23(27)28/h5-15H,1-4H3/p+1
InChIKeyITGGSIZRKOBNDF-UHFFFAOYSA-O
XLogP3.49
TPSA56.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[[4-(dimethylamino)phenyl]-pyridin-2-ylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 18457887
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 90660777
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434
[4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 58325800
[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 69131178
[4-[[3-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 14574834
[4-[[4-(dimethylamino)phenyl]-[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 102089262

Frequently Asked Questions

What is the IUPAC name of [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 69131976) is [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is ITGGSIZRKOBNDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O2/c1-25(2)19-10-5-16(6-11-19)22(17-7-12-20(13-8-17)26(3)4)21-14-9-18(15-24-21)23(27)28/h5-15H,1-4H3/p+1.
What are the key properties of [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 374.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 69131976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).