(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole

C43H59N2+ — CID 90439977

About (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole

(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole (PubChem CID 90439977) has the molecular formula C43H59N2+ and a molecular weight of 603.96 g/mol. Its IUPAC name is (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole.

Molecular Properties

• Compound Name: (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
• PubChem CID: 90439977
• Molecular Formula: C43H59N2+
• Molecular Weight: 603.96 g/mol
• Exact Mass: 603.47
• IUPAC Name: (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole
• SMILES: CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC)c4ccc(C)cc4C3(C)C)=C2C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C43H59N2/c1-10-12-14-27-44-38-23-19-31(3)29-36(38)42(6,7)40(44)25-21-34-17-16-18-35(33(34)5)22-26-41-43(8,9)37-30-32(4)20-24-39(37)45(41)28-15-13-11-2/h19-26,29-30H,10-18,27-28H2,1-9H3/q+1
• InChIKey: PRFRFMKSYLIPBF-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.96
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?

The IUPAC name of (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole (CID 90439977) is (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole.

What is the SMILES notation for (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?

The canonical SMILES for (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC)c4ccc(C)cc4C3(C)C)=C2C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?

The InChIKey is PRFRFMKSYLIPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N2/c1-10-12-14-27-44-38-23-19-31(3)29-36(38)42(6,7)40(44)25-21-34-17-16-18-35(33(34)5)22-26-41-43(8,9)37-30-32(4)20-24-39(37)45(41)28-15-13-11-2/h19-26,29-30H,10-18,27-28H2,1-9H3/q+1.

What are the key properties of (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole?

(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole has a molecular weight of 603.96 g/mol, XLogP of 11.72, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3,3,5-trimethyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(3,3,5-trimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-pentylindole is sourced from PubChem (CID 90439977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).