2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium

C34H33N2S2+ — CID 3919848

About 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium

2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium (PubChem CID 3919848) has the molecular formula C34H33N2S2+ and a molecular weight of 533.79 g/mol. Its IUPAC name is 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
• PubChem CID: 3919848
• Molecular Formula: C34H33N2S2+
• Molecular Weight: 533.79 g/mol
• Exact Mass: 533.21
• IUPAC Name: 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium
• SMILES: CCN1C(=CC(=Cc2sc3c4ccccc4ccc3[n+]2CC)Cc2ccccc2)Sc2cc(C)c(C)cc21
• InChI: InChI=1S/C34H33N2S2/c1-5-35-29-17-16-27-14-10-11-15-28(27)34(29)38-33(35)22-26(20-25-12-8-7-9-13-25)21-32-36(6-2)30-18-23(3)24(4)19-31(30)37-32/h7-19,21-22H,5-6,20H2,1-4H3/q+1
• InChIKey: ZTFJYMFLVAGZKP-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.79
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

The IUPAC name of 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium (CID 3919848) is 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium.

What is the SMILES notation for 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

The canonical SMILES for 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium is CCN1C(=CC(=Cc2sc3c4ccccc4ccc3[n+]2CC)Cc2ccccc2)Sc2cc(C)c(C)cc21.

What is the InChIKey of 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

The InChIKey is ZTFJYMFLVAGZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N2S2/c1-5-35-29-17-16-27-14-10-11-15-28(27)34(29)38-33(35)22-26(20-25-12-8-7-9-13-25)21-32-36(6-2)30-18-23(3)24(4)19-31(30)37-32/h7-19,21-22H,5-6,20H2,1-4H3/q+1.

What are the key properties of 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium?

2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium has a molecular weight of 533.79 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-benzyl-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-ethylbenzo[g][1,3]benzothiazol-3-ium is sourced from PubChem (CID 3919848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).