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

C24H25N4S+ — CID 69131178

IUPAC[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2nsnc12
InChIInChI=1S/C24H25N4S/c1-16-6-15-21(24-23(16)25-29-26-24)22(17-7-11-19(12-8-17)27(2)3)18-9-13-20(14-10-18)28(4)5/h6-15H,1-5H3/q+1
InChIKeyKZQDKYRJKRFBQA-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.71
Rot. Bonds3

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

[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 69131178) has the molecular formula C24H25N4S+ and a molecular weight of 401.56 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID69131178
Molecular FormulaC24H25N4S+
Molecular Weight401.56 g/mol
Exact Mass401.18
IUPAC Name[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2nsnc12
InChIInChI=1S/C24H25N4S/c1-16-6-15-21(24-23(16)25-29-26-24)22(17-7-11-19(12-8-17)27(2)3)18-9-13-20(14-10-18)28(4)5/h6-15H,1-5H3/q+1
InChIKeyKZQDKYRJKRFBQA-UHFFFAOYSA-N
XLogP4.71
TPSA32.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 69131178) is [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is Cc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2nsnc12.
What is the InChIKey of [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is KZQDKYRJKRFBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4S/c1-16-6-15-21(24-23(16)25-29-26-24)22(17-7-11-19(12-8-17)27(2)3)18-9-13-20(14-10-18)28(4)5/h6-15H,1-5H3/q+1.
What are the key properties of [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 401.56 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)phenyl]-(7-methyl-2,1,3-benzothiadiazol-4-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 69131178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).