CID 6419070

C20H48N8Ni2S2-2 — CID 6419070

IUPAC—
SMILESC1CNCCNCCCNCCNC1.C1CNCCNCCCNCCNC1.[Ni].[Ni].[S-][S-]
InChIInChI=1S/2C10H24N4.2Ni.S2/c2*1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;;;1-2/h2*11-14H,1-10H2;;;/q;;;;-2
InChIKeyIYTQTILIQUPSCT-UHFFFAOYSA-N
MW582.18 g/mol
LogP-1.73
Rot. Bonds

About CID 6419070

CID 6419070 (PubChem CID 6419070) has the molecular formula C20H48N8Ni2S2-2 and a molecular weight of 582.18 g/mol.

Molecular Properties

Compound NameCID 6419070
PubChem CID6419070
Molecular FormulaC20H48N8Ni2S2-2
Molecular Weight582.18 g/mol
Exact Mass580.22
IUPAC Name—
SMILESC1CNCCNCCCNCCNC1.C1CNCCNCCCNCCNC1.[Ni].[Ni].[S-][S-]
InChIInChI=1S/2C10H24N4.2Ni.S2/c2*1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;;;1-2/h2*11-14H,1-10H2;;;/q;;;;-2
InChIKeyIYTQTILIQUPSCT-UHFFFAOYSA-N
XLogP-1.73
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.18
LogP ≤ 5-1.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6419070?
The IUPAC name of CID 6419070 (CID 6419070) is not available.
What is the SMILES notation for CID 6419070?
The canonical SMILES for CID 6419070 is C1CNCCNCCCNCCNC1.C1CNCCNCCCNCCNC1.[Ni].[Ni].[S-][S-].
What is the InChIKey of CID 6419070?
The InChIKey is IYTQTILIQUPSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H24N4.2Ni.S2/c2*1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;;;1-2/h2*11-14H,1-10H2;;;/q;;;;-2.
What are the key properties of CID 6419070?
CID 6419070 has a molecular weight of 582.18 g/mol, XLogP of -1.73, 0 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6419070 is sourced from PubChem (CID 6419070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).