(2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole

C44H51N6O4S+ — CID 169116446

About (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole

(2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole (PubChem CID 169116446) has the molecular formula C44H51N6O4S+ and a molecular weight of 760.00 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• PubChem CID: 169116446
• Molecular Formula: C44H51N6O4S+
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.37
• IUPAC Name: (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• SMILES: CCN1/C(=C/C=C2\CCC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+]2CCN(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H51N6O4S/c1-7-47-36-18-11-9-16-34(36)43(3,4)40(47)24-20-31-14-13-15-32(21-25-41-44(5,6)35-17-10-12-19-37(35)48(41)8-2)42(31)45-26-28-46(29-27-45)55-39-23-22-33(49(51)52)30-38(39)50(53)54/h9-12,16-25,30H,7-8,13-15,26-29H2,1-6H3/q+1
• InChIKey: YYYVXHSUROIHPY-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 99.01 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The IUPAC name of (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole (CID 169116446) is (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

What is the SMILES notation for (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The canonical SMILES for (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole is CCN1/C(=C/C=C2\CCC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+]2CCN(Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The InChIKey is YYYVXHSUROIHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N6O4S/c1-7-47-36-18-11-9-16-34(36)43(3,4)40(47)24-20-31-14-13-15-32(21-25-41-44(5,6)35-17-10-12-19-37(35)48(41)8-2)42(31)45-26-28-46(29-27-45)55-39-23-22-33(49(51)52)30-38(39)50(53)54/h9-12,16-25,30H,7-8,13-15,26-29H2,1-6H3/q+1.

What are the key properties of (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

(2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole has a molecular weight of 760.00 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole is sourced from PubChem (CID 169116446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).