(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

C46H58N3O8S2+ — CID 118049550

About (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 118049550) has the molecular formula C46H58N3O8S2+ and a molecular weight of 845.12 g/mol. Its IUPAC name is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 118049550
• Molecular Formula: C46H58N3O8S2+
• Molecular Weight: 845.12 g/mol
• Exact Mass: 844.37
• IUPAC Name: (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=Nc4c(ccc[n+]4CCCS(=O)(=O)O)C3(C)C)=C2c2cccc(OCCCCO)c2)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C46H57N3O8S2/c1-6-7-27-49-40-22-21-37(59(54,55)56)32-39(40)46(4,5)42(49)24-20-34-15-10-14-33(43(34)35-16-11-17-36(31-35)57-29-9-8-28-50)19-23-41-45(2,3)38-18-12-25-48(44(38)47-41)26-13-30-58(51,52)53/h11-12,16-25,31-32,50H,6-10,13-15,26-30H2,1-5H3,(H-,51,52,53,54,55,56)/p+1
• InChIKey: OUGCXQJBHNAUTD-UHFFFAOYSA-O
• XLogP: 8.62
• TPSA: 157.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.12
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid (CID 118049550) is (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=Nc4c(ccc[n+]4CCCS(=O)(=O)O)C3(C)C)=C2c2cccc(OCCCCO)c2)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is OUGCXQJBHNAUTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H57N3O8S2/c1-6-7-27-49-40-22-21-37(59(54,55)56)32-39(40)46(4,5)42(49)24-20-34-15-10-14-33(43(34)35-16-11-17-36(31-35)57-29-9-8-28-50)19-23-41-45(2,3)38-18-12-25-48(44(38)47-41)26-13-30-58(51,52)53/h11-12,16-25,31-32,50H,6-10,13-15,26-30H2,1-5H3,(H-,51,52,53,54,55,56)/p+1.

What are the key properties of (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid?

(2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 845.12 g/mol, XLogP of 8.62, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-butyl-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]ethenyl]-2-[3-(4-hydroxybutoxy)phenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 118049550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).