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

C36H49N3NaO11+ — CID 177486978

IUPACsodium 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.[Na+]
InChIInChI=1S/C36H49N3O11.Na/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
InChIKeyHGDSICSWSSZLGL-UHFFFAOYSA-N
MW722.79 g/mol
LogP-0.28
Rot. Bonds5

About 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

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 (PubChem CID 177486978) has the molecular formula C36H49N3NaO11+ and a molecular weight of 722.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium 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 CID177486978
Molecular FormulaC36H49N3NaO11+
Molecular Weight722.79 g/mol
Exact Mass722.33
IUPAC Namesodium 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.[Na+]
InChIInChI=1S/C36H49N3O11.Na/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
InChIKeyHGDSICSWSSZLGL-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 ≤ 500722.79
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 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 with MolForge

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Related Compounds

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
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
morpholin-4-yl-(3-nitrophenyl)methanethione
CID 619828
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)C(/C=C/c2cc([N+](=O)[O-])ccc2[O-])=[N+](CC(=O)N2CCOCCOCCOCCOCCOCCOCCOCC2)c2ccccc21.[Na+].
What is the InChIKey of 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?
The InChIKey is HGDSICSWSSZLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O11.Na/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 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?
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 has a molecular weight of 722.79 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 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 is sourced from PubChem (CID 177486978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).