[(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C31H34N3O6S2+ — CID 5474511

IUPAC[(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(/C(=C2/C=CC(=[N+](C)C)C(S(=O)(=O)O)=C2)c2ccc(N(C)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C31H33N3O6S2/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(38,39)40)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)41(35,36)37/h6-20H,21H2,1-5H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyDCTXQQVUQIODBO-UHFFFAOYSA-O
MW608.76 g/mol
LogP4.49
Rot. Bonds8

About [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 5474511) has the molecular formula C31H34N3O6S2+ and a molecular weight of 608.76 g/mol. Its IUPAC name is [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID5474511
Molecular FormulaC31H34N3O6S2+
Molecular Weight608.76 g/mol
Exact Mass608.19
IUPAC Name[(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc(/C(=C2/C=CC(=[N+](C)C)C(S(=O)(=O)O)=C2)c2ccc(N(C)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C31H33N3O6S2/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(38,39)40)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)41(35,36)37/h6-20H,21H2,1-5H3,(H-,35,36,37,38,39,40)/p+1
InChIKeyDCTXQQVUQIODBO-UHFFFAOYSA-O
XLogP4.49
TPSA118.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.76
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-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

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 5474511) is [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(/C(=C2/C=CC(=[N+](C)C)C(S(=O)(=O)O)=C2)c2ccc(N(C)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.
What is the InChIKey of [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is DCTXQQVUQIODBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33N3O6S2/c1-32(2)26-14-9-23(10-15-26)31(25-13-18-29(33(3)4)30(20-25)42(38,39)40)24-11-16-27(17-12-24)34(5)21-22-7-6-8-28(19-22)41(35,36)37/h6-20H,21H2,1-5H3,(H-,35,36,37,38,39,40)/p+1.
What are the key properties of [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 608.76 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[[4-(dimethylamino)phenyl]-[4-[methyl-[(3-sulfophenyl)methyl]amino]phenyl]methylidene]-2-sulfocyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 5474511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).