(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride

C38H41ClN2O2S — CID 23638548

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

(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride (PubChem CID 23638548) has the molecular formula C38H41ClN2O2S and a molecular weight of 625.28 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride
• PubChem CID: 23638548
• Molecular Formula: C38H41ClN2O2S
• Molecular Weight: 625.28 g/mol
• Exact Mass: 624.26
• IUPAC Name: (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride
• SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C38H41N2O2S.ClH/c1-37(2)30-19-10-12-21-32(30)39(5)34(37)25-23-27-15-14-16-28(36(27)43(41,42)29-17-8-7-9-18-29)24-26-35-38(3,4)31-20-11-13-22-33(31)40(35)6;/h7-13,17-26H,14-16H2,1-6H3;1H/q+1;/p-1
• InChIKey: RGFWGXUUKPORLW-UHFFFAOYSA-M
• XLogP: 5.40
• TPSA: 40.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.28
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride?

The IUPAC name of (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride (CID 23638548) is (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride.

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

The canonical SMILES for (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride is CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2ccccc21.[Cl-].

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

The InChIKey is RGFWGXUUKPORLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H41N2O2S.ClH/c1-37(2)30-19-10-12-21-32(30)39(5)34(37)25-23-27-15-14-16-28(36(27)43(41,42)29-17-8-7-9-18-29)24-26-35-38(3,4)31-20-11-13-22-33(31)40(35)6;/h7-13,17-26H,14-16H2,1-6H3;1H/q+1;/p-1.

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

(2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride has a molecular weight of 625.28 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-(benzenesulfonyl)-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole chloride is sourced from PubChem (CID 23638548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).