4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid

C32H36ClN2O8S2+ — CID 173497106

IUPAC4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)C=C1OC2C=CC(Cl)=CC2N1CCCS(=O)(=O)O
InChIInChI=1S/C32H35ClN2O8S2/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24/h4-6,8-13,18-22,28,30H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyLPVSAQGHLHSWBJ-UHFFFAOYSA-O
MW676.23 g/mol
LogP5.73
Rot. Bonds12

About 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid

4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid (PubChem CID 173497106) has the molecular formula C32H36ClN2O8S2+ and a molecular weight of 676.23 g/mol. Its IUPAC name is 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid
PubChem CID173497106
Molecular FormulaC32H36ClN2O8S2+
Molecular Weight676.23 g/mol
Exact Mass675.16
IUPAC Name4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)C=C1OC2C=CC(Cl)=CC2N1CCCS(=O)(=O)O
InChIInChI=1S/C32H35ClN2O8S2/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24/h4-6,8-13,18-22,28,30H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKeyLPVSAQGHLHSWBJ-UHFFFAOYSA-O
XLogP5.73
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.23
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid with MolForge

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Related Compounds

3-[5-chloro-2-[2-[[5-phenyl-3-(3-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 73192120
3-[(2E)-5-phenyl-2-[2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 45048256
3-[(2E)-5-methyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 90474452
CID 170853610
CID 170853610
3-[2-[2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propyl-trimethylazanium
CID 91506198
sodium 3-[(2E)-5-chloro-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 90474639
sodium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 43834516
sodium 3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6438084
sodium 3-[(2E)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 88607230
potassium 3-[(2E)-5-phenyl-2-[(2Z)-2-[[5-phenyl-3-(3-sulfonatopropyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 6454396
4-[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59875433
sodium 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-3a,4-dihydro-1,3-benzoxazol-3-yl]butane-1-sulfonate
CID 78410988

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid?
The IUPAC name of 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid (CID 173497106) is 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid.
What is the SMILES notation for 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid?
The canonical SMILES for 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CCC(C)S(=O)(=O)O)C=C1OC2C=CC(Cl)=CC2N1CCCS(=O)(=O)O.
What is the InChIKey of 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid?
The InChIKey is LPVSAQGHLHSWBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35ClN2O8S2/c1-3-23(18-31-34(15-7-17-44(36,37)38)28-21-26(33)11-13-30(28)43-31)19-32-35(16-14-22(2)45(39,40)41)27-20-25(10-12-29(27)42-32)24-8-5-4-6-9-24/h4-6,8-13,18-22,28,30H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)/p+1.
What are the key properties of 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid?
4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid has a molecular weight of 676.23 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[5-chloro-3-(3-sulfopropyl)-3a,7a-dihydro-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]butane-2-sulfonic acid is sourced from PubChem (CID 173497106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).