(2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate

C44H51N4O15S4-3 — CID 58601981

About (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate

(2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate (PubChem CID 58601981) has the molecular formula C44H51N4O15S4-3 and a molecular weight of 1004.17 g/mol. Its IUPAC name is (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
• PubChem CID: 58601981
• Molecular Formula: C44H51N4O15S4-3
• Molecular Weight: 1004.17 g/mol
• Exact Mass: 1003.23
• IUPAC Name: (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCCCCCC(=O)NCCN2C(=O)C=CC2=O)=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C44H54N4O15S4/c1-43(2)34-29-32(66(58,59)60)17-19-36(34)46(25-27-64(52,53)54)38(43)14-9-12-31(11-7-5-6-8-16-40(49)45-23-24-48-41(50)21-22-42(48)51)13-10-15-39-44(3,4)35-30-33(67(61,62)63)18-20-37(35)47(39)26-28-65(55,56)57/h9-10,12-15,17-22,29-30H,5-8,11,16,23-28H2,1-4H3,(H4-,45,49,52,53,54,55,56,57,58,59,60,61,62,63)/p-3
• InChIKey: ZUXQXBQVINTMSN-UHFFFAOYSA-K
• XLogP: 3.06
• TPSA: 301.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.17
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate (CID 58601981) is (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate is CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCCCCCC(=O)NCCN2C(=O)C=CC2=O)=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

The InChIKey is ZUXQXBQVINTMSN-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H54N4O15S4/c1-43(2)34-29-32(66(58,59)60)17-19-36(34)46(25-27-64(52,53)54)38(43)14-9-12-31(11-7-5-6-8-16-40(49)45-23-24-48-41(50)21-22-42(48)51)13-10-15-39-44(3,4)35-30-33(67(61,62)63)18-20-37(35)47(39)26-28-65(55,56)57/h9-10,12-15,17-22,29-30H,5-8,11,16,23-28H2,1-4H3,(H4-,45,49,52,53,54,55,56,57,58,59,60,61,62,63)/p-3.

What are the key properties of (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

(2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate has a molecular weight of 1004.17 g/mol, XLogP of 3.06, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E,4E)-4-[(E)-3-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]prop-2-enylidene]-11-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-11-oxoundec-2-enylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate is sourced from PubChem (CID 58601981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).