N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride

C18H21Cl5N2S2 — CID 15574751

IUPACN-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride
SMILESCl.Clc1cccc(Cl)c1CNCCSSCCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H20Cl4N2S2.ClH/c19-15-3-1-4-16(20)13(15)11-23-7-9-25-26-10-8-24-12-14-17(21)5-2-6-18(14)22;/h1-6,23-24H,7-12H2;1H
InChIKeyMYKWSGAYKFQHHF-UHFFFAOYSA-N
MW506.78 g/mol
LogP6.98
Rot. Bonds11

About N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride

N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride (PubChem CID 15574751) has the molecular formula C18H21Cl5N2S2 and a molecular weight of 506.78 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride
PubChem CID15574751
Molecular FormulaC18H21Cl5N2S2
Molecular Weight506.78 g/mol
Exact Mass503.96
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride
SMILESCl.Clc1cccc(Cl)c1CNCCSSCCNCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H20Cl4N2S2.ClH/c19-15-3-1-4-16(20)13(15)11-23-7-9-25-26-10-8-24-12-14-17(21)5-2-6-18(14)22;/h1-6,23-24H,7-12H2;1H
InChIKeyMYKWSGAYKFQHHF-UHFFFAOYSA-N
XLogP6.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.78
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
CID 90679903
N-[(2,6-dichlorophenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226497
2-[2-[(2,6-dichlorophenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17294838
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
N-[(2-chloro-6-fluorophenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647790
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
2-[(2-chloro-6-methylphenyl)methylamino]ethanol
CID 54352748
N-[(2-chloro-6-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578
N-[(2-chloro-6-fluorophenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124984
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805872

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride (CID 15574751) is N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride is Cl.Clc1cccc(Cl)c1CNCCSSCCNCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride?
The InChIKey is MYKWSGAYKFQHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl4N2S2.ClH/c19-15-3-1-4-16(20)13(15)11-23-7-9-25-26-10-8-24-12-14-17(21)5-2-6-18(14)22;/h1-6,23-24H,7-12H2;1H.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride?
N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride has a molecular weight of 506.78 g/mol, XLogP of 6.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-2-[2-[(2,6-dichlorophenyl)methylamino]ethyldisulfanyl]ethanamine;hydrochloride is sourced from PubChem (CID 15574751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).