trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

C50H60N5Na3O8S2 — CID 155653769

About trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (PubChem CID 155653769) has the molecular formula C50H60N5Na3O8S2 and a molecular weight of 992.16 g/mol. Its IUPAC name is trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• PubChem CID: 155653769
• Molecular Formula: C50H60N5Na3O8S2
• Molecular Weight: 992.16 g/mol
• Exact Mass: 991.36
• IUPAC Name: trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• SMILES: [CH2-]CCC[N+]1=C(/C=C/C2=C(Nc3ccc(NC(=O)CN4CCOCC4)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C50H61N5O8S2.3Na/c1-6-7-27-54-43-16-9-8-15-41(43)49(2,3)45(54)25-17-36-13-12-14-37(48(36)52-39-21-19-38(20-22-39)51-47(56)35-53-29-31-63-32-30-53)18-26-46-50(4,5)42-34-40(65(60,61)62)23-24-44(42)55(46)28-10-11-33-64(57,58)59;;;/h9,15-26,34H,1,6-7,10-14,27-33,35H2,2-5H3,(H3,51,56,57,58,59,60,61,62);;;/q-2;3*+1/p-1/b37-18+,46-26+
• InChIKey: NUINIDIYYXOOGJ-FZYNOREHSA-M
• XLogP: -1.30
• TPSA: 174.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.16
LogP ≤ 5	-1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The IUPAC name of trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (CID 155653769) is trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

What is the SMILES notation for trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The canonical SMILES for trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is [CH2-]CCC[N+]1=C(/C=C/C2=C(Nc3ccc(NC(=O)CN4CCOCC4)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The InChIKey is NUINIDIYYXOOGJ-FZYNOREHSA-M. The full InChI is InChI=1S/C50H61N5O8S2.3Na/c1-6-7-27-54-43-16-9-8-15-41(43)49(2,3)45(54)25-17-36-13-12-14-37(48(36)52-39-21-19-38(20-22-39)51-47(56)35-53-29-31-63-32-30-53)18-26-46-50(4,5)42-34-40(65(60,61)62)23-24-44(42)55(46)28-10-11-33-64(57,58)59;;;/h9,15-26,34H,1,6-7,10-14,27-33,35H2,2-5H3,(H3,51,56,57,58,59,60,61,62);;;/q-2;3*+1/p-1/b37-18+,46-26+;;;.

What are the key properties of trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate has a molecular weight of 992.16 g/mol, XLogP of -1.30, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-[4-[(2-morpholin-4-ylacetyl)amino]anilino]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is sourced from PubChem (CID 155653769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).