(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole

C42H49N4+ — CID 159607788

About (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole (PubChem CID 159607788) has the molecular formula C42H49N4+ and a molecular weight of 609.88 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole.

Molecular Properties

• Compound Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole
• PubChem CID: 159607788
• Molecular Formula: C42H49N4+
• Molecular Weight: 609.88 g/mol
• Exact Mass: 609.40
• IUPAC Name: (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole
• SMILES: CN1C(=CC=C2CCC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+]2CCN(c3ccccc3)CC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C42H49N4/c1-41(2)34-19-10-12-21-36(34)43(5)38(41)25-23-31-15-14-16-32(24-26-39-42(3,4)35-20-11-13-22-37(35)44(39)6)40(31)46-29-27-45(28-30-46)33-17-8-7-9-18-33/h7-13,17-26H,14-16,27-30H2,1-6H3/q+1
• InChIKey: QLXABBHROJITRQ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 12.73 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.88
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole?

The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole (CID 159607788) is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole.

What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole?

The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole is CN1C(=CC=C2CCC/C(=C\C=C3\N(C)c4ccccc4C3(C)C)C2=[N+]2CCN(c3ccccc3)CC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole?

The InChIKey is QLXABBHROJITRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N4/c1-41(2)34-19-10-12-21-36(34)43(5)38(41)25-23-31-15-14-16-32(24-26-39-42(3,4)35-20-11-13-22-37(35)44(39)6)40(31)46-29-27-45(28-30-46)33-17-8-7-9-18-33/h7-13,17-26H,14-16,27-30H2,1-6H3/q+1.

What are the key properties of (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole?

(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole has a molecular weight of 609.88 g/mol, XLogP of 8.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole is sourced from PubChem (CID 159607788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).