(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C55H73N6O16S4+ — CID 170066983

About (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 170066983) has the molecular formula C55H73N6O16S4+ and a molecular weight of 1202.48 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 170066983
• Molecular Formula: C55H73N6O16S4+
• Molecular Weight: 1202.48 g/mol
• Exact Mass: 1201.40
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: C=C(CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21)NCCOCCOCCOCCN=[N+]=[N-]
• InChI: InChI=1S/C55H72N6O16S4/c1-40(57-27-31-74-33-35-76-36-34-75-32-28-58-59-56)12-7-6-8-29-60-49-23-21-45(80(68,69)70)38-47(49)54(2,3)51(60)25-15-41-13-11-14-42(53(41)77-43-17-19-44(20-18-43)79(65,66)67)16-26-52-55(4,5)48-39-46(81(71,72)73)22-24-50(48)61(52)30-9-10-37-78(62,63)64/h15-26,38-39,57H,1,6-14,27-37H2,2-5H3,(H3-,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
• InChIKey: RDOHGOVKTSJGFH-UHFFFAOYSA-O
• XLogP: 9.18
• TPSA: 321.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.48
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 170066983) is (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is C=C(CCCCC[N+]1=C(/C=C/C2=C(Oc3ccc(S(=O)(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2cc(S(=O)(=O)O)ccc21)NCCOCCOCCOCCN=[N+]=[N-].

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is RDOHGOVKTSJGFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H72N6O16S4/c1-40(57-27-31-74-33-35-76-36-34-75-32-28-58-59-56)12-7-6-8-29-60-49-23-21-45(80(68,69)70)38-47(49)54(2,3)51(60)25-15-41-13-11-14-42(53(41)77-43-17-19-44(20-18-43)79(65,66)67)16-26-52-55(4,5)48-39-46(81(71,72)73)22-24-50(48)61(52)30-9-10-37-78(62,63)64/h15-26,38-39,57H,1,6-14,27-37H2,2-5H3,(H3-,62,63,64,65,66,67,68,69,70,71,72,73)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1202.48 g/mol, XLogP of 9.18, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]hept-6-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 170066983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).