N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride

C30H54Cl4N4S2 — CID 45262579

IUPACN,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
SMILESCSc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(SC)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C30H50N4S2.4ClH/c1-35-29-15-11-27(12-16-29)25-33-23-9-21-31-19-7-5-3-4-6-8-20-32-22-10-24-34-26-28-13-17-30(36-2)18-14-28;;;;/h11-18,31-34H,3-10,19-26H2,1-2H3;4*1H
InChIKeyWBDKDLPNDQNZFI-UHFFFAOYSA-N
MW676.74 g/mol
LogP8.00
Rot. Bonds23

About N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride

N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride (PubChem CID 45262579) has the molecular formula C30H54Cl4N4S2 and a molecular weight of 676.74 g/mol. Its IUPAC name is N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
PubChem CID45262579
Molecular FormulaC30H54Cl4N4S2
Molecular Weight676.74 g/mol
Exact Mass674.25
IUPAC NameN,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride
SMILESCSc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(SC)cc2)cc1.Cl.Cl.Cl.Cl
InChIInChI=1S/C30H50N4S2.4ClH/c1-35-29-15-11-27(12-16-29)25-33-23-9-21-31-19-7-5-3-4-6-8-20-32-22-10-24-34-26-28-13-17-30(36-2)18-14-28;;;;/h11-18,31-34H,3-10,19-26H2,1-2H3;4*1H
InChIKeyWBDKDLPNDQNZFI-UHFFFAOYSA-N
XLogP8.00
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
The IUPAC name of N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride (CID 45262579) is N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride.
What is the SMILES notation for N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
The canonical SMILES for N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride is CSc1ccc(CNCCCNCCCCCCCCNCCCNCc2ccc(SC)cc2)cc1.Cl.Cl.Cl.Cl.
What is the InChIKey of N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
The InChIKey is WBDKDLPNDQNZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4S2.4ClH/c1-35-29-15-11-27(12-16-29)25-33-23-9-21-31-19-7-5-3-4-6-8-20-32-22-10-24-34-26-28-13-17-30(36-2)18-14-28;;;;/h11-18,31-34H,3-10,19-26H2,1-2H3;4*1H.
What are the key properties of N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride?
N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride has a molecular weight of 676.74 g/mol, XLogP of 8.00, 23 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[(4-methylsulfanylphenyl)methylamino]propyl]octane-1,8-diamine;tetrahydrochloride is sourced from PubChem (CID 45262579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).