N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine

C16H48N4S7 — CID 160920834

IUPACN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
SMILESC.C.C.C.CCSNCCNCSSC.CSCSNCCNCSSC
InChIInChI=1S/C6H16N2S4.C6H16N2S3.4CH4/c1-9-6-11-8-4-3-7-5-12-10-2;1-3-10-8-5-4-7-6-11-9-2;;;;/h7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;4*1H4
InChIKeySRZUCJCIJFYJLV-UHFFFAOYSA-N
MW521.06 g/mol
LogP6.45
Rot. Bonds17

About N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine

N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine (PubChem CID 160920834) has the molecular formula C16H48N4S7 and a molecular weight of 521.06 g/mol. Its IUPAC name is N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
PubChem CID160920834
Molecular FormulaC16H48N4S7
Molecular Weight521.06 g/mol
Exact Mass520.19
IUPAC NameN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
SMILESC.C.C.C.CCSNCCNCSSC.CSCSNCCNCSSC
InChIInChI=1S/C6H16N2S4.C6H16N2S3.4CH4/c1-9-6-11-8-4-3-7-5-12-10-2;1-3-10-8-5-4-7-6-11-9-2;;;;/h7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;4*1H4
InChIKeySRZUCJCIJFYJLV-UHFFFAOYSA-N
XLogP6.45
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine with MolForge

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Related Compounds

N'-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-N,N-dimethyl-N'-[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine
CID 89213549
N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 90969170
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 91344503
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine
CID 91538580
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 91604479
N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane
CID 143744841
methane;N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 157609788
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 160188789
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 162150955
1,4,7-Tris(2-(methylthio)ethyl)-1,4,7,10-tetraazacyclododecane
CID 170901148
N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine
CID 143744842

Frequently Asked Questions

What is the IUPAC name of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
The IUPAC name of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine (CID 160920834) is N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine is C.C.C.C.CCSNCCNCSSC.CSCSNCCNCSSC.
What is the InChIKey of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
The InChIKey is SRZUCJCIJFYJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S4.C6H16N2S3.4CH4/c1-9-6-11-8-4-3-7-5-12-10-2;1-3-10-8-5-4-7-6-11-9-2;;;;/h7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;4*1H4.
What are the key properties of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine has a molecular weight of 521.06 g/mol, XLogP of 6.45, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine is sourced from PubChem (CID 160920834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).