4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one

C22H25ClN3O+ — CID 59111022

IUPAC4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one
SMILESCC(=O)CC[N+]1=C(C=NN(C)c2ccc(Cl)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C22H25ClN3O/c1-16(27)13-14-26-20-8-6-5-7-19(20)22(2,3)21(26)15-24-25(4)18-11-9-17(23)10-12-18/h5-12,15H,13-14H2,1-4H3/q+1
InChIKeyOJRYIJNAJPXOCC-UHFFFAOYSA-N
MW382.92 g/mol
LogP4.82
Rot. Bonds6

About 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one

4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one (PubChem CID 59111022) has the molecular formula C22H25ClN3O+ and a molecular weight of 382.92 g/mol. Its IUPAC name is 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one
PubChem CID59111022
Molecular FormulaC22H25ClN3O+
Molecular Weight382.92 g/mol
Exact Mass382.17
IUPAC Name4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one
SMILESCC(=O)CC[N+]1=C(C=NN(C)c2ccc(Cl)cc2)C(C)(C)c2ccccc21
InChIInChI=1S/C22H25ClN3O/c1-16(27)13-14-26-20-8-6-5-7-19(20)22(2,3)21(26)15-24-25(4)18-11-9-17(23)10-12-18/h5-12,15H,13-14H2,1-4H3/q+1
InChIKeyOJRYIJNAJPXOCC-UHFFFAOYSA-N
XLogP4.82
TPSA35.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-[3,3-dimethyl-2-[(E)-[methyl-(4-methylphenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]butan-2-one
CID 20599349
3-[3,3-dimethyl-2-[[methyl(phenyl)hydrazinylidene]methyl]indol-1-ium-1-yl]propane-1-sulfonate
CID 152763386
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
dihydrogen phosphate;N,4-dimethyl-N-[(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 57358818
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
methane;6-(2,3,3-trimethylindol-1-ium-1-yl)hexan-2-one;hydrobromide
CID 159882637
N-methyl-2-propoxy-N-[(E)-(1,3,3-trimethylindol-1-ium-2-yl)methylideneamino]aniline
CID 20599357
2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
CID 100988327
4-[2-[1-[3-[2-[2-[4-(diethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]-N,N-diethylaniline
CID 59383266
6-[2-[5-(1-ethyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]hexanoate
CID 171364034
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one?
The IUPAC name of 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one (CID 59111022) is 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one?
The canonical SMILES for 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one is CC(=O)CC[N+]1=C(C=NN(C)c2ccc(Cl)cc2)C(C)(C)c2ccccc21.
What is the InChIKey of 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one?
The InChIKey is OJRYIJNAJPXOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN3O/c1-16(27)13-14-26-20-8-6-5-7-19(20)22(2,3)21(26)15-24-25(4)18-11-9-17(23)10-12-18/h5-12,15H,13-14H2,1-4H3/q+1.
What are the key properties of 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one?
4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one has a molecular weight of 382.92 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-chlorophenyl)-methylhydrazinylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]butan-2-one is sourced from PubChem (CID 59111022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).