3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium

C24H26Cl3N2S+ — CID 11642577

IUPAC3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl3N2S/c1-29(2,17-18-9-11-21(26)22(27)15-18)14-6-13-28-23-16-19(25)10-12-24(23)30-20-7-4-3-5-8-20/h3-5,7-12,15-16,28H,6,13-14,17H2,1-2H3/q+1
InChIKeyXKYPHXFYBMMYEV-UHFFFAOYSA-N
MW480.91 g/mol
LogP7.88
Rot. Bonds9

About 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium

3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium (PubChem CID 11642577) has the molecular formula C24H26Cl3N2S+ and a molecular weight of 480.91 g/mol. Its IUPAC name is 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium.

Molecular Properties

Compound Name3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
PubChem CID11642577
Molecular FormulaC24H26Cl3N2S+
Molecular Weight480.91 g/mol
Exact Mass479.09
IUPAC Name3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
SMILESC[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H26Cl3N2S/c1-29(2,17-18-9-11-21(26)22(27)15-18)14-6-13-28-23-16-19(25)10-12-24(23)30-20-7-4-3-5-8-20/h3-5,7-12,15-16,28H,6,13-14,17H2,1-2H3/q+1
InChIKeyXKYPHXFYBMMYEV-UHFFFAOYSA-N
XLogP7.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-benzamidopropyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium
CID 87782672
5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 25172586
(3,4-dichlorophenyl)methyl-ethyl-dimethylazanium chloride
CID 154734522
2,5-dichloro-N-(3-phenylpropyl)aniline
CID 29049060
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 55240767
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81159251
2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate
CID 10324818
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
(3,4-dichlorophenyl)methyl-dimethyl-propan-2-ylazanium
CID 147750736
3-[dimethyl(naphthalen-2-ylmethyl)azaniumyl]propyl-dimethyl-(naphthalen-2-ylmethyl)azanium
CID 102313152
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The IUPAC name of 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium (CID 11642577) is 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium.
What is the SMILES notation for 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The canonical SMILES for 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium is C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
The InChIKey is XKYPHXFYBMMYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl3N2S/c1-29(2,17-18-9-11-21(26)22(27)15-18)14-6-13-28-23-16-19(25)10-12-24(23)30-20-7-4-3-5-8-20/h3-5,7-12,15-16,28H,6,13-14,17H2,1-2H3/q+1.
What are the key properties of 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium?
3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium has a molecular weight of 480.91 g/mol, XLogP of 7.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-phenylsulfanylanilino)propyl-[(3,4-dichlorophenyl)methyl]-dimethylazanium is sourced from PubChem (CID 11642577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).