(2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole

C36H33N2S2+ — CID 44669269

About (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole

(2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole (PubChem CID 44669269) has the molecular formula C36H33N2S2+ and a molecular weight of 557.81 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole.

Molecular Properties

• Compound Name: (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole
• PubChem CID: 44669269
• Molecular Formula: C36H33N2S2+
• Molecular Weight: 557.81 g/mol
• Exact Mass: 557.21
• IUPAC Name: (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole
• SMILES: CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccc5ccccc5c4[n+]3CC)CCC2)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C36H33N2S2/c1-3-37-33(39-31-20-18-27-12-5-7-14-29(27)35(31)37)22-16-25-10-9-11-26(24-25)17-23-34-38(4-2)36-30-15-8-6-13-28(30)19-21-32(36)40-34/h5-8,12-24H,3-4,9-11H2,1-2H3/q+1
• InChIKey: FRJMIYYAYQUYOU-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.81
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole?

The IUPAC name of (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole (CID 44669269) is (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole.

What is the SMILES notation for (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole?

The canonical SMILES for (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole is CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccc5ccccc5c4[n+]3CC)CCC2)Sc2ccc3ccccc3c21.

What is the InChIKey of (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole?

The InChIKey is FRJMIYYAYQUYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2S2/c1-3-37-33(39-31-20-18-27-12-5-7-14-29(27)35(31)37)22-16-25-10-9-11-26(24-25)17-23-34-38(4-2)36-30-15-8-6-13-28(30)19-21-32(36)40-34/h5-8,12-24H,3-4,9-11H2,1-2H3/q+1.

What are the key properties of (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole?

(2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole has a molecular weight of 557.81 g/mol, XLogP of 10.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 44669269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).