N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane

C18H46N4S4 — CID 143744841

IUPACN,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane
SMILESCC.CC.CNCCSSCCN(CCSSCCNC)CCN(C)C
InChIInChI=1S/C14H34N4S4.2C2H6/c1-15-5-11-19-21-13-9-18(8-7-17(3)4)10-14-22-20-12-6-16-2;2*1-2/h15-16H,5-14H2,1-4H3;2*1-2H3
InChIKeyIJOJBBNMWWHVMC-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.10
Rot. Bonds17

About N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane

N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane (PubChem CID 143744841) has the molecular formula C18H46N4S4 and a molecular weight of 446.86 g/mol. Its IUPAC name is N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane
PubChem CID143744841
Molecular FormulaC18H46N4S4
Molecular Weight446.86 g/mol
Exact Mass446.26
IUPAC NameN,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane
SMILESCC.CC.CNCCSSCCN(CCSSCCNC)CCN(C)C
InChIInChI=1S/C14H34N4S4.2C2H6/c1-15-5-11-19-21-13-9-18(8-7-17(3)4)10-14-22-20-12-6-16-2;2*1-2/h15-16H,5-14H2,1-4H3;2*1-2H3
InChIKeyIJOJBBNMWWHVMC-UHFFFAOYSA-N
XLogP4.10
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dithia-5,8,11,14,17,20,23,26-octazacyclononacosane
CID 20634424
4,7,13,16-Tetrathia-1,10,21,24-tetrazabicyclo[8.8.8]hexacosane
CID 21316281
2-[2-[Ethyl(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 59912905
N'-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-N,N-dimethyl-N'-[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine
CID 89213549
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
1-(1,4,7,10-Tetrazacyclododec-1-yl)ethanethiol
CID 134260983
Propane;3-(1,4,8,11-tetrazacyclotetradec-1-yl)propane-1-thiol
CID 142200473
3-(Ethylamino)-2-[[2-(ethylamino)-3-sulfanylpropyl]amino]propane-1-thiol;3-(methylamino)-2-[[2-(methylamino)-3-sulfanylpropyl]amino]propane-1-thiol
CID 142296447
1-(1,2-Dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
CID 154503933
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 160920834

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane?
The IUPAC name of N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane (CID 143744841) is N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane.
What is the SMILES notation for N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane?
The canonical SMILES for N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane is CC.CC.CNCCSSCCN(CCSSCCNC)CCN(C)C.
What is the InChIKey of N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane?
The InChIKey is IJOJBBNMWWHVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H34N4S4.2C2H6/c1-15-5-11-19-21-13-9-18(8-7-17(3)4)10-14-22-20-12-6-16-2;2*1-2/h15-16H,5-14H2,1-4H3;2*1-2H3.
What are the key properties of N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane?
N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane has a molecular weight of 446.86 g/mol, XLogP of 4.10, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane is sourced from PubChem (CID 143744841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).