3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C33H30N2O8S2 — CID 72732467

IUPAC3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C33H30N2O8S2/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40,41)
InChIKeyIVGGVQXDRAUSOK-UHFFFAOYSA-N
MW646.74 g/mol
LogP5.46
Rot. Bonds11

About 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 72732467) has the molecular formula C33H30N2O8S2 and a molecular weight of 646.74 g/mol. Its IUPAC name is 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID72732467
Molecular FormulaC33H30N2O8S2
Molecular Weight646.74 g/mol
Exact Mass646.14
IUPAC Name3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C33H30N2O8S2/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40,41)
InChIKeyIVGGVQXDRAUSOK-UHFFFAOYSA-N
XLogP5.46
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.74
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 72732467) is 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is O=S(=O)([O-])CCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)O)oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is IVGGVQXDRAUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O8S2/c36-44(37,38)19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(39,40)41)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40,41).
What are the key properties of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?
3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 646.74 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 72732467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).