potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole

C54H51Cl2KN5NaOS2+4 — CID 160569034

About potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole

potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole (PubChem CID 160569034) has the molecular formula C54H51Cl2KN5NaOS2+4 and a molecular weight of 983.16 g/mol. Its IUPAC name is potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole.

Molecular Properties

• Compound Name: potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole
• PubChem CID: 160569034
• Molecular Formula: C54H51Cl2KN5NaOS2+4
• Molecular Weight: 983.16 g/mol
• Exact Mass: 981.24
• IUPAC Name: potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole
• SMILES: CCC(=Cc1sc2cc(C)c(C)cc2[n+]1C)C=C1Oc2cc3ccccc3cc2N1C.CCN1C(=CC=Cc2sc3ccc(-c4ccccc4)cc3[n+]2C)N(C)c2cc(Cl)c(Cl)cc21.[K+].[Na+]
• InChI: InChI=1S/C27H24Cl2N3S.C27H27N2OS.K.Na/c1-4-32-23-17-21(29)20(28)16-22(23)30(2)26(32)11-8-12-27-31(3)24-15-19(13-14-25(24)33-27)18-9-6-5-7-10-18;1-6-19(14-27-29(5)23-11-17(2)18(3)12-25(23)31-27)13-26-28(4)22-15-20-9-7-8-10-21(20)16-24(22)30-26;;/h5-17H,4H2,1-3H3;7-16H,6H2,1-5H3;;/q4*+1
• InChIKey: ZMFDNXDESUISLL-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 26.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.16
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

The IUPAC name of potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole (CID 160569034) is potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole.

What is the SMILES notation for potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

The canonical SMILES for potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole is CCC(=Cc1sc2cc(C)c(C)cc2[n+]1C)C=C1Oc2cc3ccccc3cc2N1C.CCN1C(=CC=Cc2sc3ccc(-c4ccccc4)cc3[n+]2C)N(C)c2cc(Cl)c(Cl)cc21.[K+].[Na+].

What is the InChIKey of potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

The InChIKey is ZMFDNXDESUISLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N3S.C27H27N2OS.K.Na/c1-4-32-23-17-21(29)20(28)16-22(23)30(2)26(32)11-8-12-27-31(3)24-15-19(13-14-25(24)33-27)18-9-6-5-7-10-18;1-6-19(14-27-29(5)23-11-17(2)18(3)12-25(23)31-27)13-26-28(4)22-15-20-9-7-8-10-21(20)16-24(22)30-26;;/h5-17H,4H2,1-3H3;7-16H,6H2,1-5H3;;/q4*+1.

What are the key properties of potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole?

potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole has a molecular weight of 983.16 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;sodium;2-[3-(5,6-dichloro-1-ethyl-3-methylbenzimidazol-2-ylidene)prop-1-enyl]-3-methyl-5-phenyl-1,3-benzothiazol-3-ium;3-methyl-2-[2-[(3,5,6-trimethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazole is sourced from PubChem (CID 160569034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).