4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C49H62N3O5S+ — CID 118520201

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 118520201) has the molecular formula C49H62N3O5S+ and a molecular weight of 805.12 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 118520201
• Molecular Formula: C49H62N3O5S+
• Molecular Weight: 805.12 g/mol
• Exact Mass: 804.44
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Nc3ccc(CCC(=O)OC)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C49H61N3O5S/c1-7-8-13-33-51-42-21-11-9-19-40(42)48(2,3)44(51)30-26-37-17-16-18-38(47(37)50-39-28-23-36(24-29-39)25-32-46(53)57-6)27-31-45-49(4,5)41-20-10-12-22-43(41)52(45)34-14-15-35-58(54,55)56/h9-12,19-24,26-31H,7-8,13-18,25,32-35H2,1-6H3,(H,54,55,56)/p+1/b38-27+,45-31+
• InChIKey: OWUWHCPKRAKRIX-VFBMDCECSA-O
• XLogP: 10.74
• TPSA: 98.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.12
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 118520201) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CCCCC[N+]1=C(/C=C/C2=C(Nc3ccc(CCC(=O)OC)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is OWUWHCPKRAKRIX-VFBMDCECSA-O. The full InChI is InChI=1S/C49H61N3O5S/c1-7-8-13-33-51-42-21-11-9-19-40(42)48(2,3)44(51)30-26-37-17-16-18-38(47(37)50-39-28-23-36(24-29-39)25-32-46(53)57-6)27-31-45-49(4,5)41-20-10-12-22-43(41)52(45)34-14-15-35-58(54,55)56/h9-12,19-24,26-31H,7-8,13-18,25,32-35H2,1-6H3,(H,54,55,56)/p+1/b38-27+,45-31+.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 805.12 g/mol, XLogP of 10.74, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[4-(3-methoxy-3-oxopropyl)anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 118520201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).