(2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

C33H38ClN2+ — CID 23637627

About (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole

(2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (PubChem CID 23637627) has the molecular formula C33H38ClN2+ and a molecular weight of 498.13 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
• PubChem CID: 23637627
• Molecular Formula: C33H38ClN2+
• Molecular Weight: 498.13 g/mol
• Exact Mass: 497.27
• IUPAC Name: (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
• SMILES: CC1CC(/C=C/C2=[N+](C)c3ccccc3C2(C)C)=C(Cl)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)C1
• InChI: InChI=1S/C33H38ClN2/c1-22-20-23(16-18-29-32(2,3)25-12-8-10-14-27(25)35(29)6)31(34)24(21-22)17-19-30-33(4,5)26-13-9-11-15-28(26)36(30)7/h8-19,22H,20-21H2,1-7H3/q+1
• InChIKey: PEHVMPJZRNJZDM-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.13
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole?

The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole (CID 23637627) is (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole.

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

The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is CC1CC(/C=C/C2=[N+](C)c3ccccc3C2(C)C)=C(Cl)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)C1.

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

The InChIKey is PEHVMPJZRNJZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN2/c1-22-20-23(16-18-29-32(2,3)25-12-8-10-14-27(25)35(29)6)31(34)24(21-22)17-19-30-33(4,5)26-13-9-11-15-28(26)36(30)7/h8-19,22H,20-21H2,1-7H3/q+1.

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

(2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole has a molecular weight of 498.13 g/mol, XLogP of 8.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-chloro-5-methyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole is sourced from PubChem (CID 23637627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).