trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate

C52H57N4Na3O10S2 — CID 164806560

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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate (PubChem CID 164806560) has the molecular formula C52H57N4Na3O10S2 and a molecular weight of 1031.15 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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 164806560
• Molecular Formula: C52H57N4Na3O10S2
• Molecular Weight: 1031.15 g/mol
• Exact Mass: 1030.32
• 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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
• SMILES: [CH2-]CCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCCC(=O)NCCN4C(=O)C=CC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C52H59N4O10S2.3Na/c1-6-7-32-54-43-17-11-10-16-41(43)51(2,3)45(54)27-19-36-14-13-15-37(50(36)66-38-21-23-39(24-22-38)67(60,61)62)20-28-46-52(4,5)42-35-40(68(63,64)65)25-26-44(42)55(46)33-12-8-9-18-47(57)53-31-34-56-48(58)29-30-49(56)59;;;/h11,16-17,19-30,35H,1,6-9,12-15,18,31-34H2,2-5H3,(H,53,57)(H,60,61,62)(H,63,64,65);;;/q-1;3*+1/p-2
• InChIKey: CSNJCAHUEBQOHP-UHFFFAOYSA-L
• XLogP: -1.42
• TPSA: 196.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.15
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate (CID 164806560) 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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate is [CH2-]CCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCCC(=O)NCCN4C(=O)C=CC4=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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate?

The InChIKey is CSNJCAHUEBQOHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C52H59N4O10S2.3Na/c1-6-7-32-54-43-17-11-10-16-41(43)51(2,3)45(54)27-19-36-14-13-15-37(50(36)66-38-21-23-39(24-22-38)67(60,61)62)20-28-46-52(4,5)42-35-40(68(63,64)65)25-26-44(42)55(46)33-12-8-9-18-47(57)53-31-34-56-48(58)29-30-49(56)59;;;/h11,16-17,19-30,35H,1,6-9,12-15,18,31-34H2,2-5H3,(H,53,57)(H,60,61,62)(H,63,64,65);;;/q-1;3*+1/p-2.

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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate has a molecular weight of 1031.15 g/mol, XLogP of -1.42, 19 rotatable bonds, 1 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-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 164806560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).