N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine

C22H50N4S2 — CID 12676116

IUPACN'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine
SMILESCN(CCCCCCCCN)CCSSCCN(C)CCCCCCCCN
InChIInChI=1S/C22H50N4S2/c1-25(17-13-9-5-3-7-11-15-23)19-21-27-28-22-20-26(2)18-14-10-6-4-8-12-16-24/h3-24H2,1-2H3
InChIKeyTZRWOLSDNWZTSJ-UHFFFAOYSA-N
MW434.80 g/mol
LogP4.83
Rot. Bonds23

About N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine

N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine (PubChem CID 12676116) has the molecular formula C22H50N4S2 and a molecular weight of 434.80 g/mol. Its IUPAC name is N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine.

Molecular Properties

Compound NameN'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine
PubChem CID12676116
Molecular FormulaC22H50N4S2
Molecular Weight434.80 g/mol
Exact Mass434.35
IUPAC NameN'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine
SMILESCN(CCCCCCCCN)CCSSCCN(C)CCCCCCCCN
InChIInChI=1S/C22H50N4S2/c1-25(17-13-9-5-3-7-11-15-23)19-21-27-28-22-20-26(2)18-14-10-6-4-8-12-16-24/h3-24H2,1-2H3
InChIKeyTZRWOLSDNWZTSJ-UHFFFAOYSA-N
XLogP4.83
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.80
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N'-methyl-N'-(2-methylsulfanylethyl)heptane-1,7-diamine
CID 112660737
N'-(2-aminoethyl)-N'-methylpentane-1,5-diamine
CID 57004343
N'-(3-aminopropyl)-N'-methylbutane-1,4-diamine
CID 13307740
N-methyl-N-[2-(propyldisulfanyl)ethyl]nonan-1-amine
CID 176996000
2-[4-aminobutyl(methyl)amino]ethanol
CID 12647849
N',N'-dimethylicosane-1,20-diamine
CID 54351766
N',N'-dimethylpentane-1,5-diamine
CID 3465925
N',N'-dimethylheptane-1,7-diamine
CID 3822076
N'-methyl-N'-(3-methylbutyl)butane-1,4-diamine
CID 61425657
N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine;bis(2-methylpropane)
CID 145273852
N'-(cyclopropylmethyl)-N'-methylhexane-1,6-diamine
CID 60985774
1-[5-aminopentyl(methyl)amino]propan-2-one
CID 58052223

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine?
The IUPAC name of N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine (CID 12676116) is N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine.
What is the SMILES notation for N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine?
The canonical SMILES for N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine is CN(CCCCCCCCN)CCSSCCN(C)CCCCCCCCN.
What is the InChIKey of N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine?
The InChIKey is TZRWOLSDNWZTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50N4S2/c1-25(17-13-9-5-3-7-11-15-23)19-21-27-28-22-20-26(2)18-14-10-6-4-8-12-16-24/h3-24H2,1-2H3.
What are the key properties of N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine?
N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine has a molecular weight of 434.80 g/mol, XLogP of 4.83, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[8-aminooctyl(methyl)amino]ethyldisulfanyl]ethyl]-N'-methyloctane-1,8-diamine is sourced from PubChem (CID 12676116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).