N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine

C12H34N4OS2 — CID 170954462

IUPACN'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine
SMILESCS(C)(CNCCCN)OS(C)(C)CNCCCN
InChIInChI=1S/C12H34N4OS2/c1-18(2,11-15-9-5-7-13)17-19(3,4)12-16-10-6-8-14/h15-16H,5-14H2,1-4H3
InChIKeyBDAPHAPJRXFSCX-UHFFFAOYSA-N
MW314.57 g/mol
LogP0.75
Rot. Bonds12

About N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine

N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine (PubChem CID 170954462) has the molecular formula C12H34N4OS2 and a molecular weight of 314.57 g/mol. Its IUPAC name is N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine
PubChem CID170954462
Molecular FormulaC12H34N4OS2
Molecular Weight314.57 g/mol
Exact Mass314.22
IUPAC NameN'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine
SMILESCS(C)(CNCCCN)OS(C)(C)CNCCCN
InChIInChI=1S/C12H34N4OS2/c1-18(2,11-15-9-5-7-13)17-19(3,4)12-16-10-6-8-14/h15-16H,5-14H2,1-4H3
InChIKeyBDAPHAPJRXFSCX-UHFFFAOYSA-N
XLogP0.75
TPSA85.33 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 ≤ 50.75
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

N-methyl-N'-[[3-(methylamino)propylamino]methylsulfanylmethyl]propane-1,3-diamine
CID 142025853
N'-[[[[3-aminopropyl(methyl)amino]methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N'-methylpropane-1,3-diamine
CID 170954460
N'-[[[[(3-amino-2-methylpropyl)amino]methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-2-methylpropane-1,3-diamine
CID 170954465
N'-[[dimethyl(methylsulfanyloxy)-lambda4-sulfanyl]methyl]-N-methylpropane-1,3-diamine;N-methyl-N'-propylpropane-1,3-diamine
CID 170954466
N'-[[[dimethyl-[[3-(methylamino)propylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N-methylpropane-1,3-diamine
CID 170954469
N'-[[[dimethyl-[[3-(methylamino)propylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N'-methylpropane-1,3-diamine
CID 170954473
N'-[[[[(3-amino-2,2-dimethylpropyl)amino]methyl-dimethyl-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-2,2-dimethylpropane-1,3-diamine
CID 171794528
N'-[[[dimethyl-[[2-(methylamino)ethylamino]methyl]-lambda4-sulfanyl]oxy-dimethyl-lambda4-sulfanyl]methyl]-N-methylethane-1,2-diamine
CID 171794529
N'-[[dimethyl(methylsulfanyloxy)-lambda4-sulfanyl]methyl]-N'-methylpropane-1,3-diamine;N'-methyl-N'-propylpropane-1,3-diamine
CID 171794530
N'-[[dimethyl(methylsulfanyloxy)-lambda4-sulfanyl]methyl]-N-methylpropane-1,3-diamine
CID 170954467
N'-[[dimethyl(methylsulfanyloxy)-lambda4-sulfanyl]methyl]-N'-methylpropane-1,3-diamine
CID 171794531

Frequently Asked Questions

What is the IUPAC name of N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine (CID 170954462) is N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine is CS(C)(CNCCCN)OS(C)(C)CNCCCN.
What is the InChIKey of N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine?
The InChIKey is BDAPHAPJRXFSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H34N4OS2/c1-18(2,11-15-9-5-7-13)17-19(3,4)12-16-10-6-8-14/h15-16H,5-14H2,1-4H3.
What are the key properties of N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine?
N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine has a molecular weight of 314.57 g/mol, XLogP of 0.75, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[[(3-aminopropylamino)methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methyl]propane-1,3-diamine is sourced from PubChem (CID 170954462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).