3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid

C24H26ClN2O8S2+ — CID 72509078

About 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 72509078) has the molecular formula C24H26ClN2O8S2+ and a molecular weight of 570.07 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 72509078
• Molecular Formula: C24H26ClN2O8S2+
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.08
• IUPAC Name: 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: CC(=Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCS(=O)(=O)O
• InChI: InChI=1S/C24H25ClN2O8S2/c1-16-4-6-21-19(12-16)27(9-11-37(31,32)33)24(34-21)14-17(2)13-23-26(8-3-10-36(28,29)30)20-15-18(25)5-7-22(20)35-23/h4-7,12-15H,3,8-11H2,1-2H3,(H-,28,29,30,31,32,33)/p+1
• InChIKey: QISXTPRIPLISRR-UHFFFAOYSA-O
• XLogP: 3.99
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid (CID 72509078) is 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid is CC(=Cc1oc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)O)C=C1Oc2ccc(C)cc2N1CCS(=O)(=O)O.

What is the InChIKey of 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is QISXTPRIPLISRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25ClN2O8S2/c1-16-4-6-21-19(12-16)27(9-11-37(31,32)33)24(34-21)14-17(2)13-23-26(8-3-10-36(28,29)30)20-15-18(25)5-7-22(20)35-23/h4-7,12-15H,3,8-11H2,1-2H3,(H-,28,29,30,31,32,33)/p+1.

What are the key properties of 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 570.07 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-methyl-3-[5-methyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72509078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).