3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C22H28N3O4S+ — CID 152762920

IUPAC3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc(N(C)N=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2)19-8-5-6-9-20(19)25(14-7-15-30(26,27)28)21(22)16-23-24(3)17-10-12-18(29-4)13-11-17/h5-6,8-13,16H,7,14-15H2,1-4H3/p+1
InChIKeyDDBQFYBXSRWYHQ-UHFFFAOYSA-O
MW430.55 g/mol
LogP3.47
Rot. Bonds8

About 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 152762920) has the molecular formula C22H28N3O4S+ and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID152762920
Molecular FormulaC22H28N3O4S+
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESCOc1ccc(N(C)N=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C22H27N3O4S/c1-22(2)19-8-5-6-9-20(19)25(14-7-15-30(26,27)28)21(22)16-23-24(3)17-10-12-18(29-4)13-11-17/h5-6,8-13,16H,7,14-15H2,1-4H3/p+1
InChIKeyDDBQFYBXSRWYHQ-UHFFFAOYSA-O
XLogP3.47
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
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

4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 87599612
3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
CID 152763386
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-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 57358818
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 4090077
3-[2-[2-[4-[5-[4-[2-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]phenyl]-1,1-dimethyl-3,4-diphenylsilol-2-yl]phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123967405
3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 152763482
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
4-[2-[5-[1-(3-aminopropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 147355880
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 152762920) is 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is COc1ccc(N(C)N=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is DDBQFYBXSRWYHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2)19-8-5-6-9-20(19)25(14-7-15-30(26,27)28)21(22)16-23-24(3)17-10-12-18(29-4)13-11-17/h5-6,8-13,16H,7,14-15H2,1-4H3/p+1.
What are the key properties of 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 430.55 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 152762920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).