nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium

C10H24N2NiS2+2 — CID 50897468

IUPACnickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
SMILES[Ni].[SH2+]CCN1CCCN(CC[SH2+])CCC1
InChIInChI=1S/C10H22N2S2.Ni/c13-9-7-11-3-1-4-12(8-10-14)6-2-5-11;/h13-14H,1-10H2;/p+2
InChIKeyJWSDKUHRNXPKQG-UHFFFAOYSA-P
MW295.14 g/mol
LogP-0.60
Rot. Bonds4

About nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium

nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium (PubChem CID 50897468) has the molecular formula C10H24N2NiS2+2 and a molecular weight of 295.14 g/mol. Its IUPAC name is nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium.

Molecular Properties

Compound Namenickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
PubChem CID50897468
Molecular FormulaC10H24N2NiS2+2
Molecular Weight295.14 g/mol
Exact Mass294.07
IUPAC Namenickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
SMILES[Ni].[SH2+]CCN1CCCN(CC[SH2+])CCC1
InChIInChI=1S/C10H22N2S2.Ni/c13-9-7-11-3-1-4-12(8-10-14)6-2-5-11;/h13-14H,1-10H2;/p+2
InChIKeyJWSDKUHRNXPKQG-UHFFFAOYSA-P
XLogP-0.60
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
The IUPAC name of nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium (CID 50897468) is nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium.
What is the SMILES notation for nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
The canonical SMILES for nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium is [Ni].[SH2+]CCN1CCCN(CC[SH2+])CCC1.
What is the InChIKey of nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
The InChIKey is JWSDKUHRNXPKQG-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H22N2S2.Ni/c13-9-7-11-3-1-4-12(8-10-14)6-2-5-11;/h13-14H,1-10H2;/p+2.
What are the key properties of nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium has a molecular weight of 295.14 g/mol, XLogP of -0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium is sourced from PubChem (CID 50897468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).