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

C12H34N4OS2 — CID 170954464

IUPACN'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]-N'-methylethane-1,2-diamine
SMILESCNCCNCS(C)(C)OS(C)(C)CN(C)CCN
InChIInChI=1S/C12H34N4OS2/c1-14-8-9-15-11-18(3,4)17-19(5,6)12-16(2)10-7-13/h14-15H,7-13H2,1-6H3
InChIKeyUHTCYNUSWDLFAF-UHFFFAOYSA-N
MW314.57 g/mol
LogP0.58
Rot. Bonds11

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 170954464) 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 CID170954464
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)CN(C)CCN
InChIInChI=1S/C12H34N4OS2/c1-14-8-9-15-11-18(3,4)17-19(5,6)12-16(2)10-7-13/h14-15H,7-13H2,1-6H3
InChIKeyUHTCYNUSWDLFAF-UHFFFAOYSA-N
XLogP0.58
TPSA62.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 50.58
H-Bond Donors ≤ 53
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',N'-dimethyl-N-(methylsulfinothioylmethyl)ethane-1,2-diamine
CID 166978104
N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine
CID 170954471
N'-[[[dimethyl-[[3-(methylamino)propylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N'-methylpropane-1,3-diamine
CID 170954473
N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N-methylethane-1,2-diamine
CID 171794529
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 170954464) 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)CN(C)CCN.
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 UHTCYNUSWDLFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H34N4OS2/c1-14-8-9-15-11-18(3,4)17-19(5,6)12-16(2)10-7-13/h14-15H,7-13H2,1-6H3.
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 0.58, 11 rotatable bonds, 3 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 170954464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).