3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate

C21H25N3O3S — CID 152763386

IUPAC3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
SMILESCN(N=CC1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)C)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-21(2)18-12-7-8-13-19(18)24(14-9-15-28(25,26)27)20(21)16-22-23(3)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3
InChIKeyFGLWTVRZMDBPAH-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.12
Rot. Bonds7

About 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate

3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 152763386) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
PubChem CID152763386
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
SMILESCN(N=CC1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)C)c1ccccc1
InChIInChI=1S/C21H25N3O3S/c1-21(2)18-12-7-8-13-19(18)24(14-9-15-28(25,26)27)20(21)16-22-23(3)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3
InChIKeyFGLWTVRZMDBPAH-UHFFFAOYSA-N
XLogP3.12
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 152762920
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
4-[3,3-dimethyl-2-[(E)-[methyl-(4-methylphenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]butan-2-one
CID 20599349
4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one
CID 59111022
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
1-N,3-N-dimethyl-1-N,3-N-bis[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]benzene-1,3-diamine
CID 42631548
potassium 4-[(2E)-2-[3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 91866385
4-[2-[[methyl(phenyl)hydrazinylidene]methyl]-1,3-oxazol-3-ium-3-yl]butane-1-sulfonate
CID 152770037
4-[2-[(E)-2-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]thiophen-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 23642833
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 57358818
4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
CID 16730618

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate (CID 152763386) is 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate is CN(N=CC1=[N+](CCCS(=O)(=O)[O-])c2ccccc2C1(C)C)c1ccccc1.
What is the InChIKey of 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is FGLWTVRZMDBPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2)18-12-7-8-13-19(18)24(14-9-15-28(25,26)27)20(21)16-22-23(3)17-10-5-4-6-11-17/h4-8,10-13,16H,9,14-15H2,1-3H3.
What are the key properties of 3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate?
3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 399.52 g/mol, XLogP of 3.12, 7 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-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 152763386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).