1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride

C20H32Cl3NOS — CID 131885093

IUPAC1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride
SMILESCCCCCC(CN(C)C)C(=O)CC(SCC)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H31Cl2NOS.ClH/c1-5-7-8-9-16(14-23(3)4)19(24)13-20(25-6-2)15-10-11-17(21)18(22)12-15;/h10-12,16,20H,5-9,13-14H2,1-4H3;1H
InChIKeyQHKMEVYGFUTIQC-UHFFFAOYSA-N
MW440.91 g/mol
LogP6.93
Rot. Bonds12

About 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride

1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride (PubChem CID 131885093) has the molecular formula C20H32Cl3NOS and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride
PubChem CID131885093
Molecular FormulaC20H32Cl3NOS
Molecular Weight440.91 g/mol
Exact Mass439.13
IUPAC Name1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride
SMILESCCCCCC(CN(C)C)C(=O)CC(SCC)c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C20H31Cl2NOS.ClH/c1-5-7-8-9-16(14-23(3)4)19(24)13-20(25-6-2)15-10-11-17(21)18(22)12-15;/h10-12,16,20H,5-9,13-14H2,1-4H3;1H
InChIKeyQHKMEVYGFUTIQC-UHFFFAOYSA-N
XLogP6.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.91
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 18626644
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CID 54767909
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1,2-dichloro-4-heptan-3-ylbenzene
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CID 150273254
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(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one
CID 59963621
N-[(1R)-1-(3,4-dichlorophenyl)-2-(dimethylamino)ethyl]-4-pentylbenzenesulfonamide
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1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol
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CID 10648259

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride?
The IUPAC name of 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride (CID 131885093) is 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride?
The canonical SMILES for 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride is CCCCCC(CN(C)C)C(=O)CC(SCC)c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride?
The InChIKey is QHKMEVYGFUTIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl2NOS.ClH/c1-5-7-8-9-16(14-23(3)4)19(24)13-20(25-6-2)15-10-11-17(21)18(22)12-15;/h10-12,16,20H,5-9,13-14H2,1-4H3;1H.
What are the key properties of 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride?
1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride has a molecular weight of 440.91 g/mol, XLogP of 6.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-4-[(dimethylamino)methyl]-1-ethylsulfanylnonan-3-one;hydrochloride is sourced from PubChem (CID 131885093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).