5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate

C17H17N2O3S- — CID 4197705

IUPAC5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate
SMILESC=Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1S(=O)(=O)[O-]
InChIInChI=1S/C17H18N2O3S/c1-4-14-7-8-15(11-17(14)23(20,21)22)18-12-13-5-9-16(10-6-13)19(2)3/h4-12H,1H2,2-3H3,(H,20,21,22)/p-1/b18-12+
InChIKeyXECYFLRHWRETRG-LDADJPATSA-M
MW329.40 g/mol
LogP3.05
Rot. Bonds5

About 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate

5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate (PubChem CID 4197705) has the molecular formula C17H17N2O3S- and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate.

Molecular Properties

Compound Name5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate
PubChem CID4197705
Molecular FormulaC17H17N2O3S-
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate
SMILESC=Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1S(=O)(=O)[O-]
InChIInChI=1S/C17H18N2O3S/c1-4-14-7-8-15(11-17(14)23(20,21)22)18-12-13-5-9-16(10-6-13)19(2)3/h4-12H,1H2,2-3H3,(H,20,21,22)/p-1/b18-12+
InChIKeyXECYFLRHWRETRG-LDADJPATSA-M
XLogP3.05
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate?
The IUPAC name of 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate (CID 4197705) is 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate.
What is the SMILES notation for 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate?
The canonical SMILES for 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate is C=Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate?
The InChIKey is XECYFLRHWRETRG-LDADJPATSA-M. The full InChI is InChI=1S/C17H18N2O3S/c1-4-14-7-8-15(11-17(14)23(20,21)22)18-12-13-5-9-16(10-6-13)19(2)3/h4-12H,1H2,2-3H3,(H,20,21,22)/p-1/b18-12+.
What are the key properties of 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate?
5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate has a molecular weight of 329.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(dimethylamino)phenyl]methylideneamino]-2-ethenylbenzenesulfonate is sourced from PubChem (CID 4197705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).