cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate

C36H49CsN3O11+ — CID 177494849

IUPACcesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
SMILESCC1(C)C(/C=C/c2cc([N+](=O)[O-])ccc2[O-])=[N+](CC(=O)N2CCOCCOCCOCCOCCOCCOCCOCC2)c2ccccc21.[Cs+]
InChIInChI=1S/C36H49N3O11.Cs/c1-36(2)31-5-3-4-6-32(31)38(34(36)10-7-29-27-30(39(42)43)8-9-33(29)40)28-35(41)37-11-13-44-15-17-46-19-21-48-23-25-50-26-24-49-22-20-47-18-16-45-14-12-37;/h3-10,27H,11-26,28H2,1-2H3;/q;+1
InChIKeyMYDMVSAVWWWPQQ-UHFFFAOYSA-N
MW832.70 g/mol
LogP-0.28
Rot. Bonds5

About cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate

cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate (PubChem CID 177494849) has the molecular formula C36H49CsN3O11+ and a molecular weight of 832.70 g/mol. Its IUPAC name is cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate.

Molecular Properties

Compound Namecesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
PubChem CID177494849
Molecular FormulaC36H49CsN3O11+
Molecular Weight832.70 g/mol
Exact Mass832.24
IUPAC Namecesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
SMILESCC1(C)C(/C=C/c2cc([N+](=O)[O-])ccc2[O-])=[N+](CC(=O)N2CCOCCOCCOCCOCCOCCOCCOCC2)c2ccccc21.[Cs+]
InChIInChI=1S/C36H49N3O11.Cs/c1-36(2)31-5-3-4-6-32(31)38(34(36)10-7-29-27-30(39(42)43)8-9-33(29)40)28-35(41)37-11-13-44-15-17-46-19-21-48-23-25-50-26-24-49-22-20-47-18-16-45-14-12-37;/h3-10,27H,11-26,28H2,1-2H3;/q;+1
InChIKeyMYDMVSAVWWWPQQ-UHFFFAOYSA-N
XLogP-0.28
TPSA154.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.70
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate with MolForge

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Related Compounds

sodium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate
CID 177486978
3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
CID 58750907
2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 136669472
1-morpholin-4-yl-2-(4-nitrophenyl)ethanone
CID 5170165
2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol
CID 137267067
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124663955
(2E)-2-[(2E,4E)-5-(1-docosyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-nitro-1-tetradecylindole iodide
CID 24895926
methyl 7-methyl-2-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3331288
3,3-dimethyl-1-(3-morpholin-4-ylpropyl)-5-nitroindol-2-one
CID 141173912

Frequently Asked Questions

What is the IUPAC name of cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate?
The IUPAC name of cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate (CID 177494849) is cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate.
What is the SMILES notation for cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate?
The canonical SMILES for cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate is CC1(C)C(/C=C/c2cc([N+](=O)[O-])ccc2[O-])=[N+](CC(=O)N2CCOCCOCCOCCOCCOCCOCCOCC2)c2ccccc21.[Cs+].
What is the InChIKey of cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate?
The InChIKey is MYDMVSAVWWWPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O11.Cs/c1-36(2)31-5-3-4-6-32(31)38(34(36)10-7-29-27-30(39(42)43)8-9-33(29)40)28-35(41)37-11-13-44-15-17-46-19-21-48-23-25-50-26-24-49-22-20-47-18-16-45-14-12-37;/h3-10,27H,11-26,28H2,1-2H3;/q;+1.
What are the key properties of cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate?
cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate has a molecular weight of 832.70 g/mol, XLogP of -0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 2-[(E)-2-[1-[2-(1,4,7,10,13,16,19-heptaoxa-22-azacyclotetracos-22-yl)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-4-nitrophenolate is sourced from PubChem (CID 177494849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).