(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine

C41H44N3O2S2+ — CID 136506274

About (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine

(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine (PubChem CID 136506274) has the molecular formula C41H44N3O2S2+ and a molecular weight of 674.96 g/mol. Its IUPAC name is (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine.

Molecular Properties

• Compound Name: (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine
• PubChem CID: 136506274
• Molecular Formula: C41H44N3O2S2+
• Molecular Weight: 674.96 g/mol
• Exact Mass: 674.29
• IUPAC Name: (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine
• SMILES: CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc5ccccc5c4[n+]3CC)=C2N(CCOC)CCOC)Sc2ccc3ccccc3c21
• InChI: InChI=1S/C41H44N3O2S2/c1-5-43-37(47-35-21-17-29-11-7-9-13-33(29)40(35)43)23-19-31-15-16-32(39(31)42(25-27-45-3)26-28-46-4)20-24-38-44(6-2)41-34-14-10-8-12-30(34)18-22-36(41)48-38/h7-14,17-24H,5-6,15-16,25-28H2,1-4H3/q+1
• InChIKey: ALQSQQRTUROMKP-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 28.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.96
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine?

The IUPAC name of (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine (CID 136506274) is (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine.

What is the SMILES notation for (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine?

The canonical SMILES for (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine is CCN1/C(=C/C=C2\CCC(/C=C/c3sc4ccc5ccccc5c4[n+]3CC)=C2N(CCOC)CCOC)Sc2ccc3ccccc3c21.

What is the InChIKey of (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine?

The InChIKey is ALQSQQRTUROMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N3O2S2/c1-5-43-37(47-35-21-17-29-11-7-9-13-33(29)40(35)43)23-19-31-15-16-32(39(31)42(25-27-45-3)26-28-46-4)20-24-38-44(6-2)41-34-14-10-8-12-30(34)18-22-36(41)48-38/h7-14,17-24H,5-6,15-16,25-28H2,1-4H3/q+1.

What are the key properties of (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine?

(5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine has a molecular weight of 674.96 g/mol, XLogP of 9.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-N,N-bis(2-methoxyethyl)cyclopenten-1-amine is sourced from PubChem (CID 136506274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).