calcium bis(butyl(piperazin-1-yl)azanide)

C16H36CaN6 — CID 175958624

IUPACcalcium bis(butyl(piperazin-1-yl)azanide)
SMILESCCCC[N-]N1CCNCC1.CCCC[N-]N1CCNCC1.[Ca+2]
InChIInChI=1S/2C8H18N3.Ca/c2*1-2-3-4-10-11-7-5-9-6-8-11;/h2*9H,2-8H2,1H3;/q2*-1;+2
InChIKeyWQIFGTCKJPSSKE-UHFFFAOYSA-N
MW352.58 g/mol
LogP1.58
Rot. Bonds8

About calcium bis(butyl(piperazin-1-yl)azanide)

calcium bis(butyl(piperazin-1-yl)azanide) (PubChem CID 175958624) has the molecular formula C16H36CaN6 and a molecular weight of 352.58 g/mol. Its IUPAC name is calcium bis(butyl(piperazin-1-yl)azanide).

Molecular Properties

Compound Namecalcium bis(butyl(piperazin-1-yl)azanide)
PubChem CID175958624
Molecular FormulaC16H36CaN6
Molecular Weight352.58 g/mol
Exact Mass352.26
IUPAC Namecalcium bis(butyl(piperazin-1-yl)azanide)
SMILESCCCC[N-]N1CCNCC1.CCCC[N-]N1CCNCC1.[Ca+2]
InChIInChI=1S/2C8H18N3.Ca/c2*1-2-3-4-10-11-7-5-9-6-8-11;/h2*9H,2-8H2,1H3;/q2*-1;+2
InChIKeyWQIFGTCKJPSSKE-UHFFFAOYSA-N
XLogP1.58
TPSA58.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.58
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 calcium bis(butyl(piperazin-1-yl)azanide)?
The IUPAC name of calcium bis(butyl(piperazin-1-yl)azanide) (CID 175958624) is calcium bis(butyl(piperazin-1-yl)azanide).
What is the SMILES notation for calcium bis(butyl(piperazin-1-yl)azanide)?
The canonical SMILES for calcium bis(butyl(piperazin-1-yl)azanide) is CCCC[N-]N1CCNCC1.CCCC[N-]N1CCNCC1.[Ca+2].
What is the InChIKey of calcium bis(butyl(piperazin-1-yl)azanide)?
The InChIKey is WQIFGTCKJPSSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18N3.Ca/c2*1-2-3-4-10-11-7-5-9-6-8-11;/h2*9H,2-8H2,1H3;/q2*-1;+2.
What are the key properties of calcium bis(butyl(piperazin-1-yl)azanide)?
calcium bis(butyl(piperazin-1-yl)azanide) has a molecular weight of 352.58 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(butyl(piperazin-1-yl)azanide) is sourced from PubChem (CID 175958624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).