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

C23H30N3O4S+ — CID 87599612

IUPAC4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc(N(C)/N=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-23(2)20-9-5-6-10-21(20)26(15-7-8-16-31(27,28)29)22(23)17-24-25(3)18-11-13-19(30-4)14-12-18/h5-6,9-14,17H,7-8,15-16H2,1-4H3/p+1
InChIKeyFQITWEXMPJDUGD-UHFFFAOYSA-O
MW444.58 g/mol
LogP3.86
Rot. Bonds9

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

4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 87599612) has the molecular formula C23H30N3O4S+ and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID87599612
Molecular FormulaC23H30N3O4S+
Molecular Weight444.58 g/mol
Exact Mass444.20
IUPAC Name4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
SMILESCOc1ccc(N(C)/N=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1
InChIInChI=1S/C23H29N3O4S/c1-23(2)20-9-5-6-10-21(20)26(15-7-8-16-31(27,28)29)22(23)17-24-25(3)18-11-13-19(30-4)14-12-18/h5-6,9-14,17H,7-8,15-16H2,1-4H3/p+1
InChIKeyFQITWEXMPJDUGD-UHFFFAOYSA-O
XLogP3.86
TPSA82.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
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
4-[4-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonate
CID 152771060
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
4-[2-[[methyl-(4-methylphenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 91481764
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
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 20611931
dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 57358818
4-[2-[2-(7-ethynyl-2-oxochromen-3-yl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 123729160

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (CID 87599612) is 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is COc1ccc(N(C)/N=C/C2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1.
What is the InChIKey of 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is FQITWEXMPJDUGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O4S/c1-23(2)20-9-5-6-10-21(20)26(15-7-8-16-31(27,28)29)22(23)17-24-25(3)18-11-13-19(30-4)14-12-18/h5-6,9-14,17H,7-8,15-16H2,1-4H3/p+1.
What are the key properties of 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?
4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 444.58 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 87599612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).