4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

C31H33N2O8S3- — CID 58996158

About 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 58996158) has the molecular formula C31H33N2O8S3- and a molecular weight of 657.81 g/mol. Its IUPAC name is 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• PubChem CID: 58996158
• Molecular Formula: C31H33N2O8S3-
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.14
• IUPAC Name: 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
• SMILES: CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(OC)cc2N1CCCCS(=O)(=O)[O-]
• InChI: InChI=1S/C31H34N2O8S3/c1-3-22(20-30-32(15-6-7-17-43(34,35)36)26-21-24(40-2)12-14-28(26)42-30)19-29-33(16-8-18-44(37,38)39)31-25-10-5-4-9-23(25)11-13-27(31)41-29/h4-5,9-14,19-21H,3,6-8,15-18H2,1-2H3,(H-,34,35,36,37,38,39)/p-1
• InChIKey: OMYJLJGQEAQJMM-UHFFFAOYSA-M
• XLogP: 5.39
• TPSA: 143.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 58996158) is 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is CCC(=Cc1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(OC)cc2N1CCCCS(=O)(=O)[O-].

What is the InChIKey of 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

The InChIKey is OMYJLJGQEAQJMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34N2O8S3/c1-3-22(20-30-32(15-6-7-17-43(34,35)36)26-21-24(40-2)12-14-28(26)42-30)19-29-33(16-8-18-44(37,38)39)31-25-10-5-4-9-23(25)11-13-27(31)41-29/h4-5,9-14,19-21H,3,6-8,15-18H2,1-2H3,(H-,34,35,36,37,38,39)/p-1.

What are the key properties of 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?

4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 657.81 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-methoxy-2-[2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 58996158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).