[4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C24H25N4OS+ — CID 69131568

IUPAC[4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCOc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2nsnc12
InChIInChI=1S/C24H25N4OS/c1-27(2)18-10-6-16(7-11-18)22(17-8-12-19(13-9-17)28(3)4)20-14-15-21(29-5)24-23(20)25-30-26-24/h6-15H,1-5H3/q+1
InChIKeyYYKUWQHCKQLYGM-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.41
Rot. Bonds4

About [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 69131568) has the molecular formula C24H25N4OS+ and a molecular weight of 417.56 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID69131568
Molecular FormulaC24H25N4OS+
Molecular Weight417.56 g/mol
Exact Mass417.17
IUPAC Name[4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCOc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2nsnc12
InChIInChI=1S/C24H25N4OS/c1-27(2)18-10-6-16(7-11-18)22(17-8-12-19(13-9-17)28(3)4)20-14-15-21(29-5)24-23(20)25-30-26-24/h6-15H,1-5H3/q+1
InChIKeyYYKUWQHCKQLYGM-UHFFFAOYSA-N
XLogP4.41
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 69131178
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[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
[4-[[4-(dimethylamino)phenyl]-[2-(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 102089262
[4-[(5-carboxy-2-pyridinyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 69131976
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434
[4-[[4-(dimethylamino)phenyl]-(8-phenylnaphthalen-1-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 101255429
[4-[[3-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 14574834
[4-[[4-(dimethylamino)phenyl]-[4-(4-oxopentoxy)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 58325800

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 69131568) is [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is COc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2nsnc12.
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is YYKUWQHCKQLYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4OS/c1-27(2)18-10-6-16(7-11-18)22(17-8-12-19(13-9-17)28(3)4)20-14-15-21(29-5)24-23(20)25-30-26-24/h6-15H,1-5H3/q+1.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 417.56 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-(4-methoxy-2,1,3-benzothiadiazol-7-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 69131568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).