3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C24H24N2O13S3 — CID 171765046

About 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 171765046) has the molecular formula C24H24N2O13S3 and a molecular weight of 644.66 g/mol. Its IUPAC name is 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 171765046
• Molecular Formula: C24H24N2O13S3
• Molecular Weight: 644.66 g/mol
• Exact Mass: 644.04
• IUPAC Name: 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: O=COc1ccc2oc(/C=C/C=C3\Oc4ccc(S(=O)(=O)O)cc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1
• InChI: InChI=1S/C24H24N2O13S3/c27-16-37-17-6-8-21-19(14-17)25(10-2-12-40(28,29)30)23(38-21)4-1-5-24-26(11-3-13-41(31,32)33)20-15-18(42(34,35)36)7-9-22(20)39-24/h1,4-9,14-16H,2-3,10-13H2,(H2-,28,29,30,31,32,33,34,35,36)
• InChIKey: FPQUVGGIZPRKSB-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 221.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.66
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 171765046) is 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is O=COc1ccc2oc(/C=C/C=C3\Oc4ccc(S(=O)(=O)O)cc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)[O-])c2c1.

What is the InChIKey of 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is FPQUVGGIZPRKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O13S3/c27-16-37-17-6-8-21-19(14-17)25(10-2-12-40(28,29)30)23(38-21)4-1-5-24-26(11-3-13-41(31,32)33)20-15-18(42(34,35)36)7-9-22(20)39-24/h1,4-9,14-16H,2-3,10-13H2,(H2-,28,29,30,31,32,33,34,35,36).

What are the key properties of 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 644.66 g/mol, XLogP of 1.47, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-formyloxy-2-[(E,3Z)-3-[5-sulfo-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 171765046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).