(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

C56H76N3O7S+ — CID 58038672

About (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 58038672) has the molecular formula C56H76N3O7S+ and a molecular weight of 935.30 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 58038672
• Molecular Formula: C56H76N3O7S+
• Molecular Weight: 935.30 g/mol
• Exact Mass: 934.54
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCCC(=O)NCCOCCOCC(C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C56H75N3O7S/c1-9-10-18-35-58-48-26-17-16-25-46(48)55(5,6)50(58)32-28-42-21-20-22-43(53(42)66-44-23-13-11-14-24-44)29-33-51-56(7,8)47-40-45(67(61,62)63)30-31-49(47)59(51)36-19-12-15-27-52(60)57-34-37-64-38-39-65-41-54(2,3)4/h11,13-14,16-17,23-26,28-33,40H,9-10,12,15,18-22,27,34-39,41H2,1-8H3,(H-,57,60,61,62,63)/p+1
• InChIKey: ALAKLBFKMNXCDZ-UHFFFAOYSA-O
• XLogP: 11.94
• TPSA: 117.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.30
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (CID 58038672) is (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is CCCCC[N+]1=C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCCC(=O)NCCOCCOCC(C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is ALAKLBFKMNXCDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H75N3O7S/c1-9-10-18-35-58-48-26-17-16-25-46(48)55(5,6)50(58)32-28-42-21-20-22-43(53(42)66-44-23-13-11-14-24-44)29-33-51-56(7,8)47-40-45(67(61,62)63)30-31-49(47)59(51)36-19-12-15-27-52(60)57-34-37-64-38-39-65-41-54(2,3)4/h11,13-14,16-17,23-26,28-33,40H,9-10,12,15,18-22,27,34-39,41H2,1-8H3,(H-,57,60,61,62,63)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 935.30 g/mol, XLogP of 11.94, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 58038672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).