(2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine

C49H56ClN4O2+ — CID 21305655

About (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine

(2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine (PubChem CID 21305655) has the molecular formula C49H56ClN4O2+ and a molecular weight of 768.47 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine
• PubChem CID: 21305655
• Molecular Formula: C49H56ClN4O2+
• Molecular Weight: 768.47 g/mol
• Exact Mass: 767.41
• IUPAC Name: (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine
• SMILES: CCOCCN1/C(=C\C=C2/CCC(/C=C/C3=[N+](CCOCC)c4ccc(Nc5ccccc5)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Nc3ccccc3)ccc21
• InChI: InChI=1S/C49H56ClN4O2/c1-7-55-31-29-53-43-25-23-39(51-37-15-11-9-12-16-37)33-41(43)48(3,4)45(53)27-21-35-19-20-36(47(35)50)22-28-46-49(5,6)42-34-40(52-38-17-13-10-14-18-38)24-26-44(42)54(46)30-32-56-8-2/h9-18,21-28,33-34,51-52H,7-8,19-20,29-32H2,1-6H3/q+1
• InChIKey: LRFSWKIXQXIIDA-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 48.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.47
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

The IUPAC name of (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine (CID 21305655) is (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine.

What is the SMILES notation for (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

The canonical SMILES for (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine is CCOCCN1/C(=C\C=C2/CCC(/C=C/C3=[N+](CCOCC)c4ccc(Nc5ccccc5)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Nc3ccccc3)ccc21.

What is the InChIKey of (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

The InChIKey is LRFSWKIXQXIIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN4O2/c1-7-55-31-29-53-43-25-23-39(51-37-15-11-9-12-16-37)33-41(43)48(3,4)45(53)27-21-35-19-20-36(47(35)50)22-28-46-49(5,6)42-34-40(52-38-17-13-10-14-18-38)24-26-44(42)54(46)30-32-56-8-2/h9-18,21-28,33-34,51-52H,7-8,19-20,29-32H2,1-6H3/q+1.

What are the key properties of (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

(2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine has a molecular weight of 768.47 g/mol, XLogP of 12.07, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[3-[(E)-2-[5-anilino-1-(2-ethoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1-(2-ethoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine is sourced from PubChem (CID 21305655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).