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

C14H40N6OS2 — CID 170954471

About N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine

N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine (PubChem CID 170954471) has the molecular formula C14H40N6OS2 and a molecular weight of 372.65 g/mol. Its IUPAC name is N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine
• PubChem CID: 170954471
• Molecular Formula: C14H40N6OS2
• Molecular Weight: 372.65 g/mol
• Exact Mass: 372.27
• IUPAC Name: N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine
• SMILES: CS(C)(CNCCNCCN)OS(C)(C)CNCCNCCN
• InChI: InChI=1S/C14H40N6OS2/c1-22(2,13-19-11-9-17-7-5-15)21-23(3,4)14-20-12-10-18-8-6-16/h17-20H,5-16H2,1-4H3
• InChIKey: KUEQOLPIUPMDDU-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 109.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.65
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine (CID 170954471) is N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine is CS(C)(CNCCNCCN)OS(C)(C)CNCCNCCN.

What is the InChIKey of N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine?

The InChIKey is KUEQOLPIUPMDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H40N6OS2/c1-22(2,13-19-11-9-17-7-5-15)21-23(3,4)14-20-12-10-18-8-6-16/h17-20H,5-16H2,1-4H3.

What are the key properties of N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine?

N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine has a molecular weight of 372.65 g/mol, XLogP of -0.85, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[[[[2-(2-aminoethylamino)ethylamino]methyl-dimethyl-λ4-sulfanyl]oxy-dimethyl-λ4-sulfanyl]methylamino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 170954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).