(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C46H52N2O13S5 — CID 59950551

About (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 59950551) has the molecular formula C46H52N2O13S5 and a molecular weight of 1001.26 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)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-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 59950551
• Molecular Formula: C46H52N2O13S5
• Molecular Weight: 1001.26 g/mol
• Exact Mass: 1000.21
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(N=C=S)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=C(CCCCS(=O)(=O)O)c2ccc(SOOO)cc21
• InChI: InChI=1S/C46H52N2O13S5/c1-45(2)39(37(12-5-7-26-64(50,51)52)38-21-19-35(28-40(38)45)63-61-60-49)22-13-31-10-9-11-32(44(31)59-34-17-15-33(16-18-34)47-30-62)14-24-43-46(3,4)41-29-36(66(56,57)58)20-23-42(41)48(43)25-6-8-27-65(53,54)55/h13-24,28-29,49H,5-12,25-27H2,1-4H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b22-13+,32-14+,43-24+
• InChIKey: GNSQAEZWDWFARK-YMBOTHKPSA-N
• XLogP: 10.55
• TPSA: 226.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.26
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)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-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 59950551) is (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)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-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)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-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CC1(C)C(/C=C/C2=C(Oc3ccc(N=C=S)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=C(CCCCS(=O)(=O)O)c2ccc(SOOO)cc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is GNSQAEZWDWFARK-YMBOTHKPSA-N. The full InChI is InChI=1S/C46H52N2O13S5/c1-45(2)39(37(12-5-7-26-64(50,51)52)38-21-19-35(28-40(38)45)63-61-60-49)22-13-31-10-9-11-32(44(31)59-34-17-15-33(16-18-34)47-30-62)14-24-43-46(3,4)41-29-36(66(56,57)58)20-23-42(41)48(43)25-6-8-27-65(53,54)55/h13-24,28-29,49H,5-12,25-27H2,1-4H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/b22-13+,32-14+,43-24+.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 1001.26 g/mol, XLogP of 10.55, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)-6-(trioxidanylsulfanyl)inden-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 59950551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).