4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole

C76H84Cl2N4O10+2 — CID 91870341

About 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole

4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole (PubChem CID 91870341) has the molecular formula C76H84Cl2N4O10+2 and a molecular weight of 1284.43 g/mol. Its IUPAC name is 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole.

Molecular Properties

• Compound Name: 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole
• PubChem CID: 91870341
• Molecular Formula: C76H84Cl2N4O10+2
• Molecular Weight: 1284.43 g/mol
• Exact Mass: 1282.56
• IUPAC Name: 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole
• SMILES: CC1Oc2cc3c(cc2O1)C(C)(C)C(/C=C/C1=C(Cl)C(=C/C=C2\N(CCCC(=O)O)c4cc5c(cc4C2(C)C)OC(C)O5)CC1)=[N+]3CCCC(=O)O.CN1/C(=C\C=C2CCC(/C=C/C3=[N+](C)c4cc5c(cc4C3(C)C)OCC5)=C2Cl)C(C)(C)c2cc3c(cc21)CCO3
• InChI: InChI=1S/C41H45ClN2O8.C35H38ClN2O2/c1-23-49-31-19-27-29(21-33(31)51-23)43(17-7-9-37(45)46)35(40(27,3)4)15-13-25-11-12-26(39(25)42)14-16-36-41(5,6)28-20-32-34(52-24(2)50-32)22-30(28)44(36)18-8-10-38(47)48;1-34(2)25-19-29-23(13-15-39-29)17-27(25)37(5)31(34)11-9-21-7-8-22(33(21)36)10-12-32-35(3,4)26-20-30-24(14-16-40-30)18-28(26)38(32)6/h13-16,19-24H,7-12,17-18H2,1-6H3,(H-,45,46,47,48);9-12,17-20H,7-8,13-16H2,1-6H3/q;+1/p+1
• InChIKey: DNFCMWORCBUYHS-UHFFFAOYSA-O
• XLogP: 16.12
• TPSA: 142.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1284.43
LogP ≤ 5	16.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole?

The IUPAC name of 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole (CID 91870341) is 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole.

What is the SMILES notation for 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole?

The canonical SMILES for 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole is CC1Oc2cc3c(cc2O1)C(C)(C)C(/C=C/C1=C(Cl)C(=C/C=C2\N(CCCC(=O)O)c4cc5c(cc4C2(C)C)OC(C)O5)CC1)=[N+]3CCCC(=O)O.CN1/C(=C\C=C2CCC(/C=C/C3=[N+](C)c4cc5c(cc4C3(C)C)OCC5)=C2Cl)C(C)(C)c2cc3c(cc21)CCO3.

What is the InChIKey of 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole?

The InChIKey is DNFCMWORCBUYHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H45ClN2O8.C35H38ClN2O2/c1-23-49-31-19-27-29(21-33(31)51-23)43(17-7-9-37(45)46)35(40(27,3)4)15-13-25-11-12-26(39(25)42)14-16-36-41(5,6)28-20-32-34(52-24(2)50-32)22-30(28)44(36)18-8-10-38(47)48;1-34(2)25-19-29-23(13-15-39-29)17-27(25)37(5)31(34)11-9-21-7-8-22(33(21)36)10-12-32-35(3,4)26-20-30-24(14-16-40-30)18-28(26)38(32)6/h13-16,19-24H,7-12,17-18H2,1-6H3,(H-,45,46,47,48);9-12,17-20H,7-8,13-16H2,1-6H3/q;+1/p+1.

What are the key properties of 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole?

4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole has a molecular weight of 1284.43 g/mol, XLogP of 16.12, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6Z)-6-[2-[3-[(E)-2-[5-(3-carboxypropyl)-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-2,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]butanoic acid;(6Z)-6-[2-[2-chloro-3-[(E)-2-(5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indol-5-ium-6-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-5,7,7-trimethyl-2,3-dihydrofuro[2,3-f]indole is sourced from PubChem (CID 91870341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).