4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate

C27H29Cl3N3O6S2- — CID 23528460

About 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate

4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate (PubChem CID 23528460) has the molecular formula C27H29Cl3N3O6S2- and a molecular weight of 662.04 g/mol. Its IUPAC name is 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate
• PubChem CID: 23528460
• Molecular Formula: C27H29Cl3N3O6S2-
• Molecular Weight: 662.04 g/mol
• Exact Mass: 660.06
• IUPAC Name: 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate
• SMILES: C=S(=O)([O-])CCC[n+]1c(/C=C/C=C2\N(CC)c3cc(Cl)c(Cl)cc3N2CCC(C)S(=O)(=O)[O-])oc2ccc(Cl)cc21
• InChI: InChI=1S/C27H30Cl3N3O6S2/c1-4-31-22-16-20(29)21(30)17-23(22)32(13-11-18(2)41(36,37)38)26(31)7-5-8-27-33(12-6-14-40(3,34)35)24-15-19(28)9-10-25(24)39-27/h5,7-10,15-18H,3-4,6,11-14H2,1-2H3,(H-,34,35,36,37,38)/p-1
• InChIKey: ZQHAKNIYGPBMPL-UHFFFAOYSA-M
• XLogP: 5.44
• TPSA: 120.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.04
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate?

The IUPAC name of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate (CID 23528460) is 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate.

What is the SMILES notation for 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate?

The canonical SMILES for 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate is C=S(=O)([O-])CCC[n+]1c(/C=C/C=C2\N(CC)c3cc(Cl)c(Cl)cc3N2CCC(C)S(=O)(=O)[O-])oc2ccc(Cl)cc21.

What is the InChIKey of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate?

The InChIKey is ZQHAKNIYGPBMPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30Cl3N3O6S2/c1-4-31-22-16-20(29)21(30)17-23(22)32(13-11-18(2)41(36,37)38)26(31)7-5-8-27-33(12-6-14-40(3,34)35)24-15-19(28)9-10-25(24)39-27/h5,7-10,15-18H,3-4,6,11-14H2,1-2H3,(H-,34,35,36,37,38)/p-1.

What are the key properties of 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate?

4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate has a molecular weight of 662.04 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-5,6-dichloro-2-[(E)-3-[5-chloro-3-[3-(methylidene-oxido-oxo-λ6-sulfanyl)propyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-2-sulfonate is sourced from PubChem (CID 23528460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).