N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine

C24H46N4S4 — CID 122371469

IUPACN,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine
SMILESCSCCNCCN(CCSC)Cc1cccc(CN(CCNCCSC)CCSC)c1
InChIInChI=1S/C24H46N4S4/c1-29-16-10-25-8-12-27(14-18-31-3)21-23-6-5-7-24(20-23)22-28(15-19-32-4)13-9-26-11-17-30-2/h5-7,20,25-26H,8-19,21-22H2,1-4H3
InChIKeyBGIZWWLFHXQPSG-UHFFFAOYSA-N
MW518.93 g/mol
LogP3.92
Rot. Bonds22

About N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine

N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine (PubChem CID 122371469) has the molecular formula C24H46N4S4 and a molecular weight of 518.93 g/mol. Its IUPAC name is N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine
PubChem CID122371469
Molecular FormulaC24H46N4S4
Molecular Weight518.93 g/mol
Exact Mass518.26
IUPAC NameN,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine
SMILESCSCCNCCN(CCSC)Cc1cccc(CN(CCNCCSC)CCSC)c1
InChIInChI=1S/C24H46N4S4/c1-29-16-10-25-8-12-27(14-18-31-3)21-23-6-5-7-24(20-23)22-28(15-19-32-4)13-9-26-11-17-30-2/h5-7,20,25-26H,8-19,21-22H2,1-4H3
InChIKeyBGIZWWLFHXQPSG-UHFFFAOYSA-N
XLogP3.92
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.93
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chlorophenyl)methyl]-N-ethyl-2-methylsulfanylethanamine
CID 112829058
N-[[3-(ethylaminomethyl)phenyl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112665581
N-[[3-[(dipropylamino)methyl]phenyl]methyl]propan-1-amine
CID 55070121
N'-benzyl-N-(2-benzylsulfanylethyl)-N'-ethylethane-1,2-diamine
CID 118585186
N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 131207952
N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 69031173
N'-[2-[2-aminoethyl(benzyl)amino]ethyl]ethane-1,2-diamine
CID 101461919
N',N'-diethyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 28615454
N-[[3-(diethylaminomethyl)phenyl]methyl]ethanamine
CID 46785465
N'-[2-[2-(dibenzylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 138740161
N',N'-diethyl-N-[2-(3-methylphenyl)sulfanylethyl]ethane-1,2-diamine
CID 55092148
1-[3-(ethylaminomethyl)phenyl]-N-(3-methylsulfanylpropyl)methanesulfonamide
CID 106066257

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine (CID 122371469) is N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine is CSCCNCCN(CCSC)Cc1cccc(CN(CCNCCSC)CCSC)c1.
What is the InChIKey of N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine?
The InChIKey is BGIZWWLFHXQPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4S4/c1-29-16-10-25-8-12-27(14-18-31-3)21-23-6-5-7-24(20-23)22-28(15-19-32-4)13-9-26-11-17-30-2/h5-7,20,25-26H,8-19,21-22H2,1-4H3.
What are the key properties of N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine?
N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine has a molecular weight of 518.93 g/mol, XLogP of 3.92, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylsulfanylethyl)-N'-[[3-[[2-methylsulfanylethyl-[2-(2-methylsulfanylethylamino)ethyl]amino]methyl]phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 122371469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).