4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate

C50H51Cl4N5O13S4-2 — CID 54319082

About 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate

4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate (PubChem CID 54319082) has the molecular formula C50H51Cl4N5O13S4-2 and a molecular weight of 1200.06 g/mol. Its IUPAC name is 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate
• PubChem CID: 54319082
• Molecular Formula: C50H51Cl4N5O13S4-2
• Molecular Weight: 1200.06 g/mol
• Exact Mass: 1197.11
• IUPAC Name: 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCC(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCN1C(=Cc2oc3ccc(C)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C26H26Cl2N2O6S2.C24H27Cl2N3O7S2/c1-2-17(14-25-30(10-3-5-26(31)32)21-16-19(28)7-9-23(21)37-25)13-24-29(11-4-12-38(33,34)35)20-15-18(27)6-8-22(20)36-24;1-3-27-19-13-17(25)18(26)14-20(19)28(8-4-10-37(30,31)32)23(27)15-24-29(9-5-11-38(33,34)35)21-12-16(2)6-7-22(21)36-24/h6-9,13-16H,2-5,10-12H2,1H3,(H-,31,32,33,34,35);6-7,12-15H,3-5,8-11H2,1-2H3,(H-,30,31,32,33,34,35)/p-2
• InChIKey: SQIHWCVZTDPCLB-UHFFFAOYSA-L
• XLogP: 8.35
• TPSA: 251.58 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.06
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate?

The IUPAC name of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate (CID 54319082) is 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate is CCC(=Cc1sc2ccc(Cl)cc2[n+]1CCCC(=O)[O-])C=C1Oc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCN1C(=Cc2oc3ccc(C)cc3[n+]2CCCS(=O)(=O)[O-])N(CCCS(=O)(=O)[O-])c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate?

The InChIKey is SQIHWCVZTDPCLB-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H26Cl2N2O6S2.C24H27Cl2N3O7S2/c1-2-17(14-25-30(10-3-5-26(31)32)21-16-19(28)7-9-23(21)37-25)13-24-29(11-4-12-38(33,34)35)20-15-18(27)6-8-22(20)36-24;1-3-27-19-13-17(25)18(26)14-20(19)28(8-4-10-37(30,31)32)23(27)15-24-29(9-5-11-38(33,34)35)21-12-16(2)6-7-22(21)36-24/h6-9,13-16H,2-5,10-12H2,1H3,(H-,31,32,33,34,35);6-7,12-15H,3-5,8-11H2,1-2H3,(H-,30,31,32,33,34,35)/p-2.

What are the key properties of 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate?

4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate has a molecular weight of 1200.06 g/mol, XLogP of 8.35, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butanoate;3-[5,6-dichloro-3-ethyl-2-[[5-methyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]benzimidazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 54319082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).