N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine

C12H34N4OS2 — CID 171794529

IUPACN'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCS(C)(C)OS(C)(C)CNCCNC
InChIInChI=1S/C12H34N4OS2/c1-13-7-9-15-11-18(3,4)17-19(5,6)12-16-10-8-14-2/h13-16H,7-12H2,1-6H3
InChIKeyXVXRZDGQBDOFQM-UHFFFAOYSA-N
MW314.57 g/mol
LogP0.49
Rot. Bonds12

About N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine

N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine (PubChem CID 171794529) has the molecular formula C12H34N4OS2 and a molecular weight of 314.57 g/mol. Its IUPAC name is N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine
PubChem CID171794529
Molecular FormulaC12H34N4OS2
Molecular Weight314.57 g/mol
Exact Mass314.22
IUPAC NameN'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine
SMILESCNCCNCS(C)(C)OS(C)(C)CNCCNC
InChIInChI=1S/C12H34N4OS2/c1-13-7-9-15-11-18(3,4)17-19(5,6)12-16-10-8-14-2/h13-16H,7-12H2,1-6H3
InChIKeyXVXRZDGQBDOFQM-UHFFFAOYSA-N
XLogP0.49
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,8-Dithia-3,6,10,13-tetraazacyclotetradecane
CID 138376812
N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine
CID 58816592
N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 90969170
methane;N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 157609788
N'-[[[(3-aminopropylamino)methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]propane-1,3-diamine
CID 170954462
N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N'-methylethane-1,2-diamine
CID 170954464
N'-[[[dimethyl-[[3-(methylamino)propylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N-methylpropane-1,3-diamine
CID 170954469
N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine
CID 170954471
N'-[[[[2-aminoethyl(methyl)amino]methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N'-methylethane-1,2-diamine
CID 171794868

Frequently Asked Questions

What is the IUPAC name of N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine?
The IUPAC name of N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine (CID 171794529) is N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine is CNCCNCS(C)(C)OS(C)(C)CNCCNC.
What is the InChIKey of N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine?
The InChIKey is XVXRZDGQBDOFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H34N4OS2/c1-13-7-9-15-11-18(3,4)17-19(5,6)12-16-10-8-14-2/h13-16H,7-12H2,1-6H3.
What are the key properties of N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine?
N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine has a molecular weight of 314.57 g/mol, XLogP of 0.49, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 171794529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).