2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane

C17H41N5S2 — CID 171080489

IUPAC2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane
SMILESCC.CN1CCN(CCN(CCSCCN)CCSCCN)CC1
InChIInChI=1S/C15H35N5S2.C2H6/c1-18-4-6-19(7-5-18)8-9-20(10-14-21-12-2-16)11-15-22-13-3-17;1-2/h2-17H2,1H3;1-2H3
InChIKeyLNOVZYXREKHMPU-UHFFFAOYSA-N
MW379.68 g/mol
LogP0.95
Rot. Bonds13

About 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane

2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane (PubChem CID 171080489) has the molecular formula C17H41N5S2 and a molecular weight of 379.68 g/mol. Its IUPAC name is 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane.

Molecular Properties

Compound Name2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane
PubChem CID171080489
Molecular FormulaC17H41N5S2
Molecular Weight379.68 g/mol
Exact Mass379.28
IUPAC Name2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane
SMILESCC.CN1CCN(CCN(CCSCCN)CCSCCN)CC1
InChIInChI=1S/C15H35N5S2.C2H6/c1-18-4-6-19(7-5-18)8-9-20(10-14-21-12-2-16)11-15-22-13-3-17;1-2/h2-17H2,1H3;1-2H3
InChIKeyLNOVZYXREKHMPU-UHFFFAOYSA-N
XLogP0.95
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane?
The IUPAC name of 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane (CID 171080489) is 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane.
What is the SMILES notation for 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane?
The canonical SMILES for 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane is CC.CN1CCN(CCN(CCSCCN)CCSCCN)CC1.
What is the InChIKey of 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane?
The InChIKey is LNOVZYXREKHMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H35N5S2.C2H6/c1-18-4-6-19(7-5-18)8-9-20(10-14-21-12-2-16)11-15-22-13-3-17;1-2/h2-17H2,1H3;1-2H3.
What are the key properties of 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane?
2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane has a molecular weight of 379.68 g/mol, XLogP of 0.95, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminoethylsulfanyl)ethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]ethylsulfanyl]ethanamine;ethane is sourced from PubChem (CID 171080489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).