(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid

C54H65N4O10S2+ — CID 170661293

About (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid (PubChem CID 170661293) has the molecular formula C54H65N4O10S2+ and a molecular weight of 994.27 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid
• PubChem CID: 170661293
• Molecular Formula: C54H65N4O10S2+
• Molecular Weight: 994.27 g/mol
• Exact Mass: 993.41
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid
• SMILES: CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C54H64N4O10S2/c1-6-7-10-33-57-46-26-25-42(70(65,66)67)37-44(46)54(4,5)48(57)28-22-40-15-13-14-39(21-27-47-53(2,3)43-16-8-9-17-45(43)56(47)34-11-12-36-69(62,63)64)52(40)68-41-23-18-38(19-24-41)20-29-49(59)55-32-35-58-50(60)30-31-51(58)61/h8-9,16-19,21-28,30-31,37H,6-7,10-15,20,29,32-36H2,1-5H3,(H2-,55,59,62,63,64,65,66,67)/p+1
• InChIKey: DFZFRWKYYCWAAI-UHFFFAOYSA-O
• XLogP: 8.82
• TPSA: 190.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.27
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid (CID 170661293) is (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc(CCC(=O)NCCN3C(=O)C=CC3=O)cc2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid?

The InChIKey is DFZFRWKYYCWAAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H64N4O10S2/c1-6-7-10-33-57-46-26-25-42(70(65,66)67)37-44(46)54(4,5)48(57)28-22-40-15-13-14-39(21-27-47-53(2,3)43-16-8-9-17-45(43)56(47)34-11-12-36-69(62,63)64)52(40)68-41-23-18-38(19-24-41)20-29-49(59)55-32-35-58-50(60)30-31-51(58)61/h8-9,16-19,21-28,30-31,37H,6-7,10-15,20,29,32-36H2,1-5H3,(H2-,55,59,62,63,64,65,66,67)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid has a molecular weight of 994.27 g/mol, XLogP of 8.82, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid is sourced from PubChem (CID 170661293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).