(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole

C27H23Cl4N4O6S2+ — CID 59038687

IUPAC(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole
SMILESCCCN1/C(=C\C=C\c2n(CCC)c3cc(Cl)c(Cl)cc3[n+]2C#CSOOO)N(C#CSOOO)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C27H22Cl4N4O6S2/c1-3-8-32-22-14-18(28)20(30)16-24(22)34(10-12-42-40-38-36)26(32)6-5-7-27-33(9-4-2)23-15-19(29)21(31)17-25(23)35(27)11-13-43-41-39-37/h5-7,14-17H,3-4,8-9H2,1-2H3,(H-,36,37)/p+1
InChIKeyDXLOCTLQRWCFPR-UHFFFAOYSA-O
MW705.45 g/mol
LogP8.37
Rot. Bonds10

About (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole

(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole (PubChem CID 59038687) has the molecular formula C27H23Cl4N4O6S2+ and a molecular weight of 705.45 g/mol. Its IUPAC name is (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole.

Molecular Properties

Compound Name(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole
PubChem CID59038687
Molecular FormulaC27H23Cl4N4O6S2+
Molecular Weight705.45 g/mol
Exact Mass702.98
IUPAC Name(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole
SMILESCCCN1/C(=C\C=C\c2n(CCC)c3cc(Cl)c(Cl)cc3[n+]2C#CSOOO)N(C#CSOOO)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C27H22Cl4N4O6S2/c1-3-8-32-22-14-18(28)20(30)16-24(22)34(10-12-42-40-38-36)26(32)6-5-7-27-33(9-4-2)23-15-19(29)21(31)17-25(23)35(27)11-13-43-41-39-37/h5-7,14-17H,3-4,8-9H2,1-2H3,(H-,36,37)/p+1
InChIKeyDXLOCTLQRWCFPR-UHFFFAOYSA-O
XLogP8.37
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.45
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole 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 (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
The IUPAC name of (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole (CID 59038687) is (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole.
What is the SMILES notation for (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
The canonical SMILES for (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole is CCCN1/C(=C\C=C\c2n(CCC)c3cc(Cl)c(Cl)cc3[n+]2C#CSOOO)N(C#CSOOO)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
The InChIKey is DXLOCTLQRWCFPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H22Cl4N4O6S2/c1-3-8-32-22-14-18(28)20(30)16-24(22)34(10-12-42-40-38-36)26(32)6-5-7-27-33(9-4-2)23-15-19(29)21(31)17-25(23)35(27)11-13-43-41-39-37/h5-7,14-17H,3-4,8-9H2,1-2H3,(H-,36,37)/p+1.
What are the key properties of (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole?
(2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole has a molecular weight of 705.45 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,6-dichloro-2-[(E)-3-[5,6-dichloro-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1-propyl-3-[2-(trioxidanylsulfanyl)ethynyl]benzimidazole is sourced from PubChem (CID 59038687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).