3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium

C37H49Cl2N3O6S4 — CID 44669599

IUPAC3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium
SMILESCC1=C(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])CC(C)(C)C/C1=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C31H34Cl2N2O6S4.C6H15N/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30;1-4-7(5-2)6-3/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3
InChIKeyQHWFOIQMQRNAQK-UHFFFAOYSA-N
MW830.99 g/mol
LogP7.27
Rot. Bonds13

About 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium

3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium (PubChem CID 44669599) has the molecular formula C37H49Cl2N3O6S4 and a molecular weight of 830.99 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium
PubChem CID44669599
Molecular FormulaC37H49Cl2N3O6S4
Molecular Weight830.99 g/mol
Exact Mass829.19
IUPAC Name3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium
SMILESCC1=C(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])CC(C)(C)C/C1=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C31H34Cl2N2O6S4.C6H15N/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30;1-4-7(5-2)6-3/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3
InChIKeyQHWFOIQMQRNAQK-UHFFFAOYSA-N
XLogP7.27
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.99
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium 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

3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 44669600
3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177497065
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20751201
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
3-[5-chloro-2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59895688
3-[5-chloro-2-[(E)-2-[(E)-[5-chloro-3-(3-pyridin-1-ium-1-yloxysulfonylpropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177462969
(2E)-3-butyl-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-chloro-1,3-benzothiazole
CID 20618737
3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine
CID 158489362
3-[(2Z)-5-chloro-2-[(2E)-2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 59111124
3-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 13007005

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium?
The IUPAC name of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium (CID 44669599) is 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium.
What is the SMILES notation for 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium?
The canonical SMILES for 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium is CC1=C(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])CC(C)(C)C/C1=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium?
The InChIKey is QHWFOIQMQRNAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34Cl2N2O6S4.C6H15N/c1-20-21(14-29-34(10-4-12-44(36,37)38)25-16-23(32)6-8-27(25)42-29)18-31(2,3)19-22(20)15-30-35(11-5-13-45(39,40)41)26-17-24(33)7-9-28(26)43-30;1-4-7(5-2)6-3/h6-9,14-17H,4-5,10-13,18-19H2,1-3H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3.
What are the key properties of 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium?
3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium has a molecular weight of 830.99 g/mol, XLogP of 7.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-5-chloro-2-[[(3E)-3-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2,5,5-trimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;triethylazanium is sourced from PubChem (CID 44669599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).