4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium

C44H56N3O3+ — CID 160633756

IUPAC4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium
SMILESC#COc1cc(C)c2c(c1)C(C)(C)C(=CC=C1CCC/C(=C\C=C3/N(CC)c4c(C)cc(OCC)cc4C3(C)C)C1=[N+]1CCOCC1)N2CC
InChIInChI=1S/C44H56N3O3/c1-11-46-38(43(7,8)36-28-34(49-13-3)26-30(5)40(36)46)20-18-32-16-15-17-33(42(32)45-22-24-48-25-23-45)19-21-39-44(9,10)37-29-35(50-14-4)27-31(6)41(37)47(39)12-2/h3,18-21,26-29H,11-12,14-17,22-25H2,1-2,4-10H3/q+1
InChIKeyYNPYCYWOFVMXKY-UHFFFAOYSA-N
MW674.95 g/mol
LogP8.90
Rot. Bonds7

About 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium

4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium (PubChem CID 160633756) has the molecular formula C44H56N3O3+ and a molecular weight of 674.95 g/mol. Its IUPAC name is 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium.

Molecular Properties

Compound Name4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium
PubChem CID160633756
Molecular FormulaC44H56N3O3+
Molecular Weight674.95 g/mol
Exact Mass674.43
IUPAC Name4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium
SMILESC#COc1cc(C)c2c(c1)C(C)(C)C(=CC=C1CCC/C(=C\C=C3/N(CC)c4c(C)cc(OCC)cc4C3(C)C)C1=[N+]1CCOCC1)N2CC
InChIInChI=1S/C44H56N3O3/c1-11-46-38(43(7,8)36-28-34(49-13-3)26-30(5)40(36)46)20-18-32-16-15-17-33(42(32)45-22-24-48-25-23-45)19-21-39-44(9,10)37-29-35(50-14-4)27-31(6)41(37)47(39)12-2/h3,18-21,26-29H,11-12,14-17,22-25H2,1-2,4-10H3/q+1
InChIKeyYNPYCYWOFVMXKY-UHFFFAOYSA-N
XLogP8.90
TPSA37.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.95
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium with MolForge

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Related Compounds

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
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-6-methoxy-1,1,4-trimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,7-trimethylindole
CID 59871083
4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 59171319
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
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-4,6-dimethoxy-1,1-dimethylinden-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5,7-dimethoxy-3,3-dimethylindole
CID 59871079
2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole
CID 76609826
4-[(6E)-2-[(E)-2-(5,6-dibutoxy-3-ethyl-1,1-dimethylinden-2-yl)ethenyl]-6-[(2Z)-2-(5,6-dibutoxy-1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexen-1-yl]morpholine
CID 59871093
1-[(2E,6E)-2-[(2Z)-2-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-6-[(2Z)-2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexylidene]piperidin-1-ium-4-carboxylic acid
CID 58567020
2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-5-(methoxymethyl)-3,3,7-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-5-methoxy-1-(2-methoxyethyl)-3,3,7-trimethylindol-1-ium
CID 163602141
(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)-1-cyclohexyl-2-[(2E)-2-[3-[2-(1-cyclohexyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-3,3-dimethylindole-5-sulfonic acid
CID 157490343
(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(4,5-dimethoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4,5-dimethoxy-3,3-dimethyl-1-propylindole;bis((2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(5,7-dimethoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethyl-1-propylindole);2-[2-[2-chloro-3-[2-(5-ethoxy-7-methoxy-3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-ethynoxy-7-methoxy-3,3-dimethyl-1-propylindole;[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate;(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-ethyl-5-methoxy-3,3,6-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-3,3,6-trimethylindole;methanesulfonate;4-methylbenzenesulfonic acid;molecular hydrogen;pentafluoro-λ5-phosphane;trifluoromethanesulfonate;fluoride;hypochlorite;iodide
CID 159350908

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium?
The IUPAC name of 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium (CID 160633756) is 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium.
What is the SMILES notation for 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium?
The canonical SMILES for 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium is C#COc1cc(C)c2c(c1)C(C)(C)C(=CC=C1CCC/C(=C\C=C3/N(CC)c4c(C)cc(OCC)cc4C3(C)C)C1=[N+]1CCOCC1)N2CC.
What is the InChIKey of 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium?
The InChIKey is YNPYCYWOFVMXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N3O3/c1-11-46-38(43(7,8)36-28-34(49-13-3)26-30(5)40(36)46)20-18-32-16-15-17-33(42(32)45-22-24-48-25-23-45)19-21-39-44(9,10)37-29-35(50-14-4)27-31(6)41(37)47(39)12-2/h3,18-21,26-29H,11-12,14-17,22-25H2,1-2,4-10H3/q+1.
What are the key properties of 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium?
4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium has a molecular weight of 674.95 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(2Z)-2-(5-ethoxy-1-ethyl-3,3,7-trimethylindol-2-ylidene)ethylidene]-6-[2-(1-ethyl-5-ethynoxy-3,3,7-trimethylindol-2-ylidene)ethylidene]cyclohexylidene]morpholin-4-ium is sourced from PubChem (CID 160633756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).