(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

C46H60N3O4S+ — CID 157490343

IUPAC(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
SMILESCc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C4CCCCC4)c4ccc(S(=O)(=O)O)cc4C3(C)C)C1=[N+]1CCOCC1)N2C1CCCCC1
InChIInChI=1S/C46H59N3O4S/c1-32-16-22-40-38(30-32)45(2,3)42(48(40)35-12-8-6-9-13-35)24-19-33-17-18-34(44(33)47-26-28-53-29-27-47)20-25-43-46(4,5)39-31-37(54(50,51)52)21-23-41(39)49(43)36-14-10-7-11-15-36/h16,19-25,30-31,35-36H,6-15,17-18,26-29H2,1-5H3/p+1
InChIKeyFJHHMGLIUQGCTG-UHFFFAOYSA-O
MW751.07 g/mol
LogP9.70
Rot. Bonds5

About (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

(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 (PubChem CID 157490343) has the molecular formula C46H60N3O4S+ and a molecular weight of 751.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157490343
Molecular FormulaC46H60N3O4S+
Molecular Weight751.07 g/mol
Exact Mass750.43
IUPAC Name(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
SMILESCc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C4CCCCC4)c4ccc(S(=O)(=O)O)cc4C3(C)C)C1=[N+]1CCOCC1)N2C1CCCCC1
InChIInChI=1S/C46H59N3O4S/c1-32-16-22-40-38(30-32)45(2,3)42(48(40)35-12-8-6-9-13-35)24-19-33-17-18-34(44(33)47-26-28-53-29-27-47)20-25-43-46(4,5)39-31-37(54(50,51)52)21-23-41(39)49(43)36-14-10-7-11-15-36/h16,19-25,30-31,35-36H,6-15,17-18,26-29H2,1-5H3/p+1
InChIKeyFJHHMGLIUQGCTG-UHFFFAOYSA-O
XLogP9.70
TPSA73.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.07
LogP ≤ 59.70
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(2E)-3,3-dimethyl-2-[(2E)-2-[2-piperidin-1-ium-1-ylidene-3-[2-(3,3,5-trimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopentylidene]ethylidene]-1-propan-2-ylindole-5-sulfonic acid
CID 157057537
bis(4-methylphenyl)-[(2E,5E)-2-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2Z)-2-(1,3,3-trimethyl-5-sulfoindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 59951545
(2E)-2-[(2E)-2-[2-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-ium-1-ylidene]-3-[2-[3,3,5-trimethyl-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 91189337
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
4-[2,5-bis[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopentylidene]morpholin-4-ium
CID 59171319
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
diphenyl-[(2E)-2-[(2E)-2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]-5-[2-[3,3,5-trimethyl-1-(oxolan-2-ylmethyl)indol-2-ylidene]ethylidene]cyclopentylidene]azanium
CID 154008344
6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 159790448
(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
diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium
CID 152774344
(2Z)-3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-[(2E)-2-[3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethyl]-1,1-dimethyl-6-sulfinooxy-8-sulfobenzo[e]indol-2-ylidene]ethylidene]-2-morpholin-4-ium-4-ylidenecyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
CID 123319196
1,3,3-trimethyl-2-prop-2-enylideneindole-5-sulfonic acid
CID 123627481

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C4CCCCC4)c4ccc(S(=O)(=O)O)cc4C3(C)C)C1=[N+]1CCOCC1)N2C1CCCCC1.
What is the InChIKey of (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?
The InChIKey is FJHHMGLIUQGCTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H59N3O4S/c1-32-16-22-40-38(30-32)45(2,3)42(48(40)35-12-8-6-9-13-35)24-19-33-17-18-34(44(33)47-26-28-53-29-27-47)20-25-43-46(4,5)39-31-37(54(50,51)52)21-23-41(39)49(43)36-14-10-7-11-15-36/h16,19-25,30-31,35-36H,6-15,17-18,26-29H2,1-5H3/p+1.
What are the key properties of (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?
(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 has a molecular weight of 751.07 g/mol, XLogP of 9.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157490343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).