3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate

C30H33N2O4S3+ — CID 99119905

About 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate

3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate (PubChem CID 99119905) has the molecular formula C30H33N2O4S3+ and a molecular weight of 581.81 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate
• PubChem CID: 99119905
• Molecular Formula: C30H33N2O4S3+
• Molecular Weight: 581.81 g/mol
• Exact Mass: 581.16
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate
• SMILES: CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCOS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CC
• InChI: InChI=1S/C30H32N2O4S3/c1-5-22(18-28-31(6-2)30-24-11-8-7-10-23(24)12-13-26(30)37-28)19-29-32(14-9-15-36-39(33,34)35)25-16-20(3)21(4)17-27(25)38-29/h7-8,10-13,16-19H,5-6,9,14-15H2,1-4H3/p+1
• InChIKey: YPAKGQWVNWDBAZ-UHFFFAOYSA-O
• XLogP: 7.44
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.81
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate (CID 99119905) is 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate.

What is the SMILES notation for 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate?

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate is CCC(/C=C1\Sc2cc(C)c(C)cc2N1CCCOS(=O)(=O)O)=C\c1sc2ccc3ccccc3c2[n+]1CC.

What is the InChIKey of 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate?

The InChIKey is YPAKGQWVNWDBAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O4S3/c1-5-22(18-28-31(6-2)30-24-11-8-7-10-23(24)12-13-26(30)37-28)19-29-32(14-9-15-36-39(33,34)35)25-16-20(3)21(4)17-27(25)38-29/h7-8,10-13,16-19H,5-6,9,14-15H2,1-4H3/p+1.

What are the key properties of 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate?

3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate has a molecular weight of 581.81 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazol-3-yl]propyl hydrogen sulfate is sourced from PubChem (CID 99119905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).