ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate

C40H47N4O6+ — CID 59961137

IUPACethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](=C2/C(=C/C=C3\N(C)c4cc5c(cc4C3(C)C)OCO5)CC/C2=C\C=C2/N(C)c3cc4c(cc3C2(C)C)OCO4)CC1
InChIInChI=1S/C40H47N4O6/c1-8-46-38(45)44-17-15-43(16-18-44)37-25(11-13-35-39(2,3)27-19-31-33(49-23-47-31)21-29(27)41(35)6)9-10-26(37)12-14-36-40(4,5)28-20-32-34(50-24-48-32)22-30(28)42(36)7/h11-14,19-22H,8-10,15-18,23-24H2,1-7H3/q+1
InChIKeyXXASVGNJIOFQBL-UHFFFAOYSA-N
MW679.84 g/mol
LogP6.64
Rot. Bonds3

About ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate

ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate (PubChem CID 59961137) has the molecular formula C40H47N4O6+ and a molecular weight of 679.84 g/mol. Its IUPAC name is ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate
PubChem CID59961137
Molecular FormulaC40H47N4O6+
Molecular Weight679.84 g/mol
Exact Mass679.35
IUPAC Nameethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[N+](=C2/C(=C/C=C3\N(C)c4cc5c(cc4C3(C)C)OCO5)CC/C2=C\C=C2/N(C)c3cc4c(cc3C2(C)C)OCO4)CC1
InChIInChI=1S/C40H47N4O6/c1-8-46-38(45)44-17-15-43(16-18-44)37-25(11-13-35-39(2,3)27-19-31-33(49-23-47-31)21-29(27)41(35)6)9-10-26(37)12-14-36-40(4,5)28-20-32-34(50-24-48-32)22-30(28)42(36)7/h11-14,19-22H,8-10,15-18,23-24H2,1-7H3/q+1
InChIKeyXXASVGNJIOFQBL-UHFFFAOYSA-N
XLogP6.64
TPSA75.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.84
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate
CID 58649431
2-[(2E)-2-[2-[3-[(2E)-2-[1,1-dimethyl-3-(2-sulfoethyl)-7-(trioxidanylsulfanyl)benzo[e]indol-2-ylidene]ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1,7-trimethylbenzo[e]indol-3-yl]ethanesulfonic acid
CID 59098562
4-[(2E)-2-[(2E)-2-[(3E)-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)-3-[(2E)-2-[3-[4-(ethylaminooxysulfonyl)butyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58151701
3-[(6Z)-6-[(2E)-2-[2-bromo-3-[(E)-2-[7,7-diethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-7,7-diethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;3-[(6Z)-6-[(2E)-2-[4-chloro-5-[(E)-2-[7,7-dimethyl-5-(3-sulfopropyl)-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl]ethenyl]-1-ethyl-2,6-dihydropyridin-3-ylidene]ethylidene]-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-yl]propane-1-sulfonic acid;6-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-(5-methylspiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclopentane]-6-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-5-methylspiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclopentane];3-[(6Z)-6-[(2E)-2-[2-chloro-3-[(E)-2-[5-(3-sulfopropyl)spiro[[1,3]dioxolo[4,5-f]indol-5-ium-7,1'-cyclohexane]-6-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]spiro[[1,3]dioxolo[4,5-f]indole-7,1'-cyclohexane]-5-yl]propane-1-sulfonic acid;N-[(6E)-2-[(E)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-5-ium-6-yl)ethenyl]-6-[(2Z)-2-(5-ethyl-7,7-dimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexen-1-yl]-N-phenylaniline;ethyl 4-[(2E)-2-[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]-5-[2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate;(6Z)-5,7,7-triethyl-6-[(2E)-2-[2-morpholin-4-ium-4-ylidene-3-[2-(5,7,7-triethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclohexylidene]ethylidene]-[1,3]dioxolo[4,5-f]indole
CID 161491547
ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide
CID 161453015
4-[(5E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 154008120
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)propanoyl]piperazine-1-carboxylate
CID 109022741
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 36860966
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate (CID 59961137) is ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[N+](=C2/C(=C/C=C3\N(C)c4cc5c(cc4C3(C)C)OCO5)CC/C2=C\C=C2/N(C)c3cc4c(cc3C2(C)C)OCO4)CC1.
What is the InChIKey of ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate?
The InChIKey is XXASVGNJIOFQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N4O6/c1-8-46-38(45)44-17-15-43(16-18-44)37-25(11-13-35-39(2,3)27-19-31-33(49-23-47-31)21-29(27)41(35)6)9-10-26(37)12-14-36-40(4,5)28-20-32-34(50-24-48-32)22-30(28)42(36)7/h11-14,19-22H,8-10,15-18,23-24H2,1-7H3/q+1.
What are the key properties of ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate has a molecular weight of 679.84 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2E,5E)-2,5-bis[(2Z)-2-(5,7,7-trimethyl-[1,3]dioxolo[4,5-f]indol-6-ylidene)ethylidene]cyclopentylidene]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 59961137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).