(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole

C36H44N3+ — CID 163463356

About (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole (PubChem CID 163463356) has the molecular formula C36H44N3+ and a molecular weight of 518.77 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole.

Molecular Properties

• Compound Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
• PubChem CID: 163463356
• Molecular Formula: C36H44N3+
• Molecular Weight: 518.77 g/mol
• Exact Mass: 518.35
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
• SMILES: CN1C(=CC=C2CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+]2CCCCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H44N3/c1-35(2)28-14-8-10-16-30(28)37(5)32(35)22-20-26-18-19-27(34(26)39-24-12-7-13-25-39)21-23-33-36(3,4)29-15-9-11-17-31(29)38(33)6/h8-11,14-17,20-23H,7,12-13,18-19,24-25H2,1-6H3/q+1
• InChIKey: BQMSFTYFXAIXRK-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.77
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole?

The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole (CID 163463356) is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole.

What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole?

The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole is CN1C(=CC=C2CC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+]2CCCCC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole?

The InChIKey is BQMSFTYFXAIXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N3/c1-35(2)28-14-8-10-16-30(28)37(5)32(35)22-20-26-18-19-27(34(26)39-24-12-7-13-25-39)21-23-33-36(3,4)29-15-9-11-17-31(29)38(33)6/h8-11,14-17,20-23H,7,12-13,18-19,24-25H2,1-6H3/q+1.

What are the key properties of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole?

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole has a molecular weight of 518.77 g/mol, XLogP of 7.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole is sourced from PubChem (CID 163463356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).