3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid

C39H46ClN2O8S2+ — CID 59961114

About 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid

3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid (PubChem CID 59961114) has the molecular formula C39H46ClN2O8S2+ and a molecular weight of 770.39 g/mol. Its IUPAC name is 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid
• PubChem CID: 59961114
• Molecular Formula: C39H46ClN2O8S2+
• Molecular Weight: 770.39 g/mol
• Exact Mass: 769.24
• IUPAC Name: 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4cc5c(cc4C3(C)C)OCC5)CC2)=[N+](CCCS(=O)(=O)O)c2cc3c(cc21)OCC3
• InChI: InChI=1S/C39H45ClN2O8S2/c1-38(2)29-23-33-27(13-17-49-33)21-31(29)41(15-5-19-51(43,44)45)35(38)11-9-25-7-8-26(37(25)40)10-12-36-39(3,4)30-24-34-28(14-18-50-34)22-32(30)42(36)16-6-20-52(46,47)48/h9-12,21-24H,5-8,13-20H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
• InChIKey: UHNCCTVRBUOLBZ-UHFFFAOYSA-O
• XLogP: 6.94
• TPSA: 133.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.39
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid (CID 59961114) is 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4cc5c(cc4C3(C)C)OCC5)CC2)=[N+](CCCS(=O)(=O)O)c2cc3c(cc21)OCC3.

What is the InChIKey of 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid?

The InChIKey is UHNCCTVRBUOLBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H45ClN2O8S2/c1-38(2)29-23-33-27(13-17-49-33)21-31(29)41(15-5-19-51(43,44)45)35(38)11-9-25-7-8-26(37(25)40)10-12-36-39(3,4)30-24-34-28(14-18-50-34)22-32(30)42(36)16-6-20-52(46,47)48/h9-12,21-24H,5-8,13-20H2,1-4H3,(H-,43,44,45,46,47,48)/p+1.

What are the key properties of 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid?

3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid has a molecular weight of 770.39 g/mol, XLogP of 6.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-7,7-dimethyl-2,3-dihydrofuro[2,3-f]indol-5-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59961114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).