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

C37H46N3O+ — CID 154008120

IUPAC4-[(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
SMILESCCN1C(=CC=C2CC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+]2CCOCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C37H46N3O/c1-7-39-31-15-11-9-13-29(31)36(3,4)33(39)21-19-27-17-18-28(35(27)38-23-25-41-26-24-38)20-22-34-37(5,6)30-14-10-12-16-32(30)40(34)8-2/h9-16,19-22H,7-8,17-18,23-26H2,1-6H3/q+1
InChIKeyUMANHUJIOUXRAN-UHFFFAOYSA-N
MW548.80 g/mol
LogP7.52
Rot. Bonds4

About 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

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 (PubChem CID 154008120) has the molecular formula C37H46N3O+ and a molecular weight of 548.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID154008120
Molecular FormulaC37H46N3O+
Molecular Weight548.80 g/mol
Exact Mass548.36
IUPAC Name4-[(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
SMILESCCN1C(=CC=C2CC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+]2CCOCC2)C(C)(C)c2ccccc21
InChIInChI=1S/C37H46N3O/c1-7-39-31-15-11-9-13-29(31)36(3,4)33(39)21-19-27-17-18-28(35(27)38-23-25-41-26-24-38)20-22-34-37(5,6)30-14-10-12-16-32(30)40(34)8-2/h9-16,19-22H,7-8,17-18,23-26H2,1-6H3/q+1
InChIKeyUMANHUJIOUXRAN-UHFFFAOYSA-N
XLogP7.52
TPSA18.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.80
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 59171319
(2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide
CID 174060169
(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-(4-ethylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-3,3-dimethylindole;(2E)-1-dodecyl-2-[(2E)-2-[3-[2-(1-dodecyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-piperidin-1-ium-1-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole
CID 158584564
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]indole
CID 163463356
[2,5-bis[2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123737301
(2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfanylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 169116446
(2E)-2-[(2E)-2-[(3E)-2-[4-(2,4-dinitrophenyl)sulfonylpiperazin-1-ium-1-ylidene]-3-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 122534841
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
(2E,5Z)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-5-[(2Z)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentan-1-one
CID 177495914
[(2E,5E)-5-[(2Z)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(2E)-2-(5-chloro-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 123148936
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(4-phenylpiperazin-1-ium-1-ylidene)-3-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]ethylidene]indole
CID 159607788
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-difluorophenoxy]acetate
CID 159646250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=CC=C2CC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+]2CCOCC2)C(C)(C)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is UMANHUJIOUXRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N3O/c1-7-39-31-15-11-9-13-29(31)36(3,4)33(39)21-19-27-17-18-28(35(27)38-23-25-41-26-24-38)20-22-34-37(5,6)30-14-10-12-16-32(30)40(34)8-2/h9-16,19-22H,7-8,17-18,23-26H2,1-6H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 548.80 g/mol, XLogP of 7.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154008120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).