(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate

C49H59N2O13S4-3 — CID 59623584

About (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate (PubChem CID 59623584) has the molecular formula C49H59N2O13S4-3 and a molecular weight of 1012.28 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
• PubChem CID: 59623584
• Molecular Formula: C49H59N2O13S4-3
• Molecular Weight: 1012.28 g/mol
• Exact Mass: 1011.29
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
• SMILES: CCCCCOc1cccc(C2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc(SOO[O-])cc4C3(C)C)CCC/C2=C\C=C2\N(CCCCSOO[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c1
• InChI: InChI=1S/C49H62N2O13S4/c1-6-7-10-29-60-38-18-14-17-37(32-38)47-35(19-25-45-48(2,3)41-33-39(66-64-62-53)21-23-43(41)51(45)28-9-12-31-67(54,55)56)15-13-16-36(47)20-26-46-49(4,5)42-34-40(68(57,58)59)22-24-44(42)50(46)27-8-11-30-65-63-61-52/h14,17-26,32-34H,6-13,15-16,27-31H2,1-5H3,(H3-,52,53,54,55,56,57,58,59)/p-3
• InChIKey: CADWWWYEZMUMGD-UHFFFAOYSA-K
• XLogP: 8.55
• TPSA: 212.92 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.28
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate (CID 59623584) is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate is CCCCCOc1cccc(C2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc(SOO[O-])cc4C3(C)C)CCC/C2=C\C=C2\N(CCCCSOO[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c1.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

The InChIKey is CADWWWYEZMUMGD-UHFFFAOYSA-K. The full InChI is InChI=1S/C49H62N2O13S4/c1-6-7-10-29-60-38-18-14-17-37(32-38)47-35(19-25-45-48(2,3)41-33-39(66-64-62-53)21-23-43(41)51(45)28-9-12-31-67(54,55)56)15-13-16-36(47)20-26-46-49(4,5)42-34-40(68(57,58)59)22-24-44(42)50(46)27-8-11-30-65-63-61-52/h14,17-26,32-34H,6-13,15-16,27-31H2,1-5H3,(H3-,52,53,54,55,56,57,58,59)/p-3.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate has a molecular weight of 1012.28 g/mol, XLogP of 8.55, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate is sourced from PubChem (CID 59623584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).