[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium

C50H60F3N4O3S+ — CID 58079146

IUPAC[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium
SMILESCCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCC)c4ccccc4C3(C)C)C2=[N+](CCc2c[nH]c3ccc(O)cc23)S(=O)(=O)C(F)(F)F)C(C)(C)c2ccccc21
InChIInChI=1S/C50H59F3N4O3S/c1-7-9-15-30-55-43-19-13-11-17-40(43)48(3,4)45(55)27-23-35-21-22-36(24-28-46-49(5,6)41-18-12-14-20-44(41)56(46)31-16-10-8-2)47(35)57(61(59,60)50(51,52)53)32-29-37-34-54-42-26-25-38(58)33-39(37)42/h11-14,17-20,23-28,33-34,54H,7-10,15-16,21-22,29-32H2,1-6H3/p+1
InChIKeyZHRNLZVTUGDKAY-UHFFFAOYSA-O
MW854.12 g/mol
LogP12.11
Rot. Bonds14

About [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium

[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium (PubChem CID 58079146) has the molecular formula C50H60F3N4O3S+ and a molecular weight of 854.12 g/mol. Its IUPAC name is [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium
PubChem CID58079146
Molecular FormulaC50H60F3N4O3S+
Molecular Weight854.12 g/mol
Exact Mass853.43
IUPAC Name[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium
SMILESCCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCC)c4ccccc4C3(C)C)C2=[N+](CCc2c[nH]c3ccc(O)cc23)S(=O)(=O)C(F)(F)F)C(C)(C)c2ccccc21
InChIInChI=1S/C50H59F3N4O3S/c1-7-9-15-30-55-43-19-13-11-17-40(43)48(3,4)45(55)27-23-35-21-22-36(24-28-46-49(5,6)41-18-12-14-20-44(41)56(46)31-16-10-8-2)47(35)57(61(59,60)50(51,52)53)32-29-37-34-54-42-26-25-38(58)33-39(37)42/h11-14,17-20,23-28,33-34,54H,7-10,15-16,21-22,29-32H2,1-6H3/p+1
InChIKeyZHRNLZVTUGDKAY-UHFFFAOYSA-O
XLogP12.11
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.12
LogP ≤ 512.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium with MolForge

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Related Compounds

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CID 10618751
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-ol
CID 14973207
Trifluoromethanesulfonic acid 3-(2-aminoethyl)-1H-indol-5-yl ester
CID 10518850
Trifluoro-methanesulfonic acid 3-(2-dipropylamino-ethyl)-1H-indol-5-yl ester
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3-[1-(2-phenylethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indol-5-ol
CID 44533084
3-[1-[9-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-ol
CID 44533102

Frequently Asked Questions

What is the IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium?
The IUPAC name of [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium (CID 58079146) is [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium?
The canonical SMILES for [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium is CCCCCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CCCCC)c4ccccc4C3(C)C)C2=[N+](CCc2c[nH]c3ccc(O)cc23)S(=O)(=O)C(F)(F)F)C(C)(C)c2ccccc21.
What is the InChIKey of [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium?
The InChIKey is ZHRNLZVTUGDKAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H59F3N4O3S/c1-7-9-15-30-55-43-19-13-11-17-40(43)48(3,4)45(55)27-23-35-21-22-36(24-28-46-49(5,6)41-18-12-14-20-44(41)56(46)31-16-10-8-2)47(35)57(61(59,60)50(51,52)53)32-29-37-34-54-42-26-25-38(58)33-39(37)42/h11-14,17-20,23-28,33-34,54H,7-10,15-16,21-22,29-32H2,1-6H3/p+1.
What are the key properties of [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium?
[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium has a molecular weight of 854.12 g/mol, XLogP of 12.11, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 58079146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).