(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole

C117H179N7+2 — CID 158584564

About (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole

(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole (PubChem CID 158584564) has the molecular formula C117H179N7+2 and a molecular weight of 1683.77 g/mol. Its IUPAC name is (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole
• PubChem CID: 158584564
• Molecular Formula: C117H179N7+2
• Molecular Weight: 1683.77 g/mol
• Exact Mass: 1682.42
• IUPAC Name: (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole
• SMILES: CCCCCCCCCCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCCCCCCCCCC)c4ccccc4C3(C)C)C2=[N+]2CCCCC2)C(C)(C)c2ccccc21.CCCCCCCCCCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCCCCCCCCCC)c4ccccc4C3(C)C)C2=[N+]2CCN(CC)CC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C59H91N4.C58H88N3/c1-8-11-13-15-17-19-21-23-25-31-43-62-53-35-29-27-33-51(53)58(4,5)55(62)41-39-49-37-38-50(57(49)61-47-45-60(10-3)46-48-61)40-42-56-59(6,7)52-34-28-30-36-54(52)63(56)44-32-26-24-22-20-18-16-14-12-9-2;1-7-9-11-13-15-17-19-21-23-32-46-60-52-36-28-26-34-50(52)57(3,4)54(60)42-40-48-38-39-49(56(48)59-44-30-25-31-45-59)41-43-55-58(5,6)51-35-27-29-37-53(51)61(55)47-33-24-22-20-18-16-14-12-10-8-2/h27-30,33-36,39-42H,8-26,31-32,37-38,43-48H2,1-7H3;26-29,34-37,40-43H,7-25,30-33,38-39,44-47H2,1-6H3/q2*+1
• InChIKey: HTQZKVJKRUCOOT-UHFFFAOYSA-N
• XLogP: 32.10
• TPSA: 22.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 49
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1683.77
LogP ≤ 5	32.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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 (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole?

The IUPAC name of (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole (CID 158584564) is (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole.

What is the SMILES notation for (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole?

The canonical SMILES for (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole is CCCCCCCCCCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCCCCCCCCCC)c4ccccc4C3(C)C)C2=[N+]2CCCCC2)C(C)(C)c2ccccc21.CCCCCCCCCCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCCCCCCCCCC)c4ccccc4C3(C)C)C2=[N+]2CCN(CC)CC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole?

The InChIKey is HTQZKVJKRUCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H91N4.C58H88N3/c1-8-11-13-15-17-19-21-23-25-31-43-62-53-35-29-27-33-51(53)58(4,5)55(62)41-39-49-37-38-50(57(49)61-47-45-60(10-3)46-48-61)40-42-56-59(6,7)52-34-28-30-36-54(52)63(56)44-32-26-24-22-20-18-16-14-12-9-2;1-7-9-11-13-15-17-19-21-23-32-46-60-52-36-28-26-34-50(52)57(3,4)54(60)42-40-48-38-39-49(56(48)59-44-30-25-31-45-59)41-43-55-58(5,6)51-35-27-29-37-53(51)61(55)47-33-24-22-20-18-16-14-12-10-8-2/h27-30,33-36,39-42H,8-26,31-32,37-38,43-48H2,1-7H3;26-29,34-37,40-43H,7-25,30-33,38-39,44-47H2,1-6H3/q2*+1.

What are the key properties of (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole?

(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole has a molecular weight of 1683.77 g/mol, XLogP of 32.10, 49 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole is sourced from PubChem (CID 158584564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).