(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C46H58N5O11S3+ — CID 91189337

About (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 91189337) has the molecular formula C46H58N5O11S3+ and a molecular weight of 953.19 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 91189337
• Molecular Formula: C46H58N5O11S3+
• Molecular Weight: 953.19 g/mol
• Exact Mass: 952.33
• IUPAC Name: (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C1=[N+]1CCN(CCN3C(=O)C=CC3=O)CC1)N2CCCS(=O)(=O)O
• InChI: InChI=1S/C46H57N5O11S3/c1-32-8-14-38-36(30-32)45(2,3)40(49(38)20-6-28-63(54,55)56)16-11-33-9-10-34(44(33)48-25-22-47(23-26-48)24-27-51-42(52)18-19-43(51)53)12-17-41-46(4,5)37-31-35(65(60,61)62)13-15-39(37)50(41)21-7-29-64(57,58)59/h8,11-19,30-31H,6-7,9-10,20-29H2,1-5H3,(H2-,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: AWZFLFVSHZBHKL-UHFFFAOYSA-O
• XLogP: 4.80
• TPSA: 213.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.19
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', '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-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 91189337) is (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)C1=[N+]1CCN(CCN3C(=O)C=CC3=O)CC1)N2CCCS(=O)(=O)O.

What is the InChIKey of (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is AWZFLFVSHZBHKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H57N5O11S3/c1-32-8-14-38-36(30-32)45(2,3)40(49(38)20-6-28-63(54,55)56)16-11-33-9-10-34(44(33)48-25-22-47(23-26-48)24-27-51-42(52)18-19-43(51)53)12-17-41-46(4,5)37-31-35(65(60,61)62)13-15-39(37)50(41)21-7-29-64(57,58)59/h8,11-19,30-31H,6-7,9-10,20-29H2,1-5H3,(H2-,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 953.19 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 91189337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).