2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine

C16H32N4S2 — CID 171080516

IUPAC2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine
SMILESC=C[C@@H]1CN(CCSCCN)C2(CC2)CN1CCSCCN
InChIInChI=1S/C16H32N4S2/c1-2-15-13-20(8-12-22-10-6-18)16(3-4-16)14-19(15)7-11-21-9-5-17/h2,15H,1,3-14,17-18H2/t15-/m1/s1
InChIKeyQQZIBMGACXVEIY-OAHLLOKOSA-N
MW344.59 g/mol
LogP1.08
Rot. Bonds11

About 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine

2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine (PubChem CID 171080516) has the molecular formula C16H32N4S2 and a molecular weight of 344.59 g/mol. Its IUPAC name is 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine
PubChem CID171080516
Molecular FormulaC16H32N4S2
Molecular Weight344.59 g/mol
Exact Mass344.21
IUPAC Name2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine
SMILESC=C[C@@H]1CN(CCSCCN)C2(CC2)CN1CCSCCN
InChIInChI=1S/C16H32N4S2/c1-2-15-13-20(8-12-22-10-6-18)16(3-4-16)14-19(15)7-11-21-9-5-17/h2,15H,1,3-14,17-18H2/t15-/m1/s1
InChIKeyQQZIBMGACXVEIY-OAHLLOKOSA-N
XLogP1.08
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.59
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(2-Aminoethylsulfanyl)ethyl]-2,5-bis(prop-2-enyl)piperazin-1-yl]ethylsulfanyl]ethanamine
CID 171080470

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine (CID 171080516) is 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine is C=C[C@@H]1CN(CCSCCN)C2(CC2)CN1CCSCCN.
What is the InChIKey of 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine?
The InChIKey is QQZIBMGACXVEIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H32N4S2/c1-2-15-13-20(8-12-22-10-6-18)16(3-4-16)14-19(15)7-11-21-9-5-17/h2,15H,1,3-14,17-18H2/t15-/m1/s1.
What are the key properties of 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine?
2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine has a molecular weight of 344.59 g/mol, XLogP of 1.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6R)-7-[2-(2-aminoethylsulfanyl)ethyl]-6-ethenyl-4,7-diazaspiro[2.5]octan-4-yl]ethylsulfanyl]ethanamine is sourced from PubChem (CID 171080516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).