2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol

C18H23Cl2N3OS+2 — CID 135758214

IUPAC2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
SMILESC[NH+]1CC[NH+]([C@@H](C/N=C/c2cc(Cl)cc(Cl)c2O)c2cccs2)CC1
InChIInChI=1S/C18H21Cl2N3OS/c1-22-4-6-23(7-5-22)16(17-3-2-8-25-17)12-21-11-13-9-14(19)10-15(20)18(13)24/h2-3,8-11,16,24H,4-7,12H2,1H3/p+2/b21-11+/t16-/m0/s1
InChIKeyIPQBHZPZKBFALO-XYHOIZSOSA-P
MW400.38 g/mol
LogP1.33
Rot. Bonds5

About 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol

2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol (PubChem CID 135758214) has the molecular formula C18H23Cl2N3OS+2 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
PubChem CID135758214
Molecular FormulaC18H23Cl2N3OS+2
Molecular Weight400.38 g/mol
Exact Mass399.09
IUPAC Name2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
SMILESC[NH+]1CC[NH+]([C@@H](C/N=C/c2cc(Cl)cc(Cl)c2O)c2cccs2)CC1
InChIInChI=1S/C18H21Cl2N3OS/c1-22-4-6-23(7-5-22)16(17-3-2-8-25-17)12-21-11-13-9-14(19)10-15(20)18(13)24/h2-3,8-11,16,24H,4-7,12H2,1H3/p+2/b21-11+/t16-/m0/s1
InChIKeyIPQBHZPZKBFALO-XYHOIZSOSA-P
XLogP1.33
TPSA41.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-6-[[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135595948
2,4-dichloro-6-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135597898
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758215
2,4-dichloro-6-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598194
4-chloro-2-[[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenolate
CID 7607445
4-chloro-2-[[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]iminomethyl]-6-nitrophenol
CID 135758237
[(1R)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 135597908
4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135758278
2,4-dichloro-6-[[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 3279697
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
2,4-dichloro-6-[(E)-hydrazinylidenemethyl]phenol
CID 135445572
2,4-dichloro-6-[6-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol
CID 3884626

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol (CID 135758214) is 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol is C[NH+]1CC[NH+]([C@@H](C/N=C/c2cc(Cl)cc(Cl)c2O)c2cccs2)CC1.
What is the InChIKey of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
The InChIKey is IPQBHZPZKBFALO-XYHOIZSOSA-P. The full InChI is InChI=1S/C18H21Cl2N3OS/c1-22-4-6-23(7-5-22)16(17-3-2-8-25-17)12-21-11-13-9-14(19)10-15(20)18(13)24/h2-3,8-11,16,24H,4-7,12H2,1H3/p+2/b21-11+/t16-/m0/s1.
What are the key properties of 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol?
2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol has a molecular weight of 400.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]iminomethyl]phenol is sourced from PubChem (CID 135758214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).