3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese

C21H19MnN2O5- — CID 58750907

IUPAC3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
SMILESCC1(C)C(/C=C/c2cc([N+](=O)[O-])ccc2[O-])=[N+](CCC(=O)[O-])c2ccccc21.[Mn]
InChIInChI=1S/C21H20N2O5.Mn/c1-21(2)16-5-3-4-6-17(16)22(12-11-20(25)26)19(21)10-7-14-13-15(23(27)28)8-9-18(14)24;/h3-10,13H,11-12H2,1-2H3,(H,25,26);/p-1
InChIKeyIWDKZWKCWZQFAH-UHFFFAOYSA-M
MW434.33 g/mol
LogP1.90
Rot. Bonds6

About 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese

3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese (PubChem CID 58750907) has the molecular formula C21H19MnN2O5- and a molecular weight of 434.33 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
PubChem CID58750907
Molecular FormulaC21H19MnN2O5-
Molecular Weight434.33 g/mol
Exact Mass434.07
IUPAC Name3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
SMILESCC1(C)C(/C=C/c2cc([N+](=O)[O-])ccc2[O-])=[N+](CCC(=O)[O-])c2ccccc21.[Mn]
InChIInChI=1S/C21H20N2O5.Mn/c1-21(2)16-5-3-4-6-17(16)22(12-11-20(25)26)19(21)10-7-14-13-15(23(27)28)8-9-18(14)24;/h3-10,13H,11-12H2,1-2H3,(H,25,26);/p-1
InChIKeyIWDKZWKCWZQFAH-UHFFFAOYSA-M
XLogP1.90
TPSA109.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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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
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
2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 136669472
4-[2-[(E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-4-(2,4-dinitrophenyl)sulfonyloxyphenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 71561495
(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
8-amino-2-tert-butyl-7-ethyl-6-[2-[2-[(E)-2-(2-hydroxy-5-nitrophenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethoxycarbonyl]-3,3,5,5,6,7-hexamethylnonanoic acid
CID 163685178
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
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
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168
2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 24766796
6-[5-(1-benzothiophen-2-yl)-2-[(1E,3E,5E)-5-(1-ethyl-3,3-dimethyl-5-nitroindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 58723009
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese?
The IUPAC name of 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese (CID 58750907) is 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese.
What is the SMILES notation for 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese?
The canonical SMILES for 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese is CC1(C)C(/C=C/c2cc([N+](=O)[O-])ccc2[O-])=[N+](CCC(=O)[O-])c2ccccc21.[Mn].
What is the InChIKey of 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese?
The InChIKey is IWDKZWKCWZQFAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N2O5.Mn/c1-21(2)16-5-3-4-6-17(16)22(12-11-20(25)26)19(21)10-7-14-13-15(23(27)28)8-9-18(14)24;/h3-10,13H,11-12H2,1-2H3,(H,25,26);/p-1.
What are the key properties of 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese?
3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese has a molecular weight of 434.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese is sourced from PubChem (CID 58750907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).