calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)

C22H44CaN4+2 — CID 140545992

IUPACcalcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)
SMILESC/C(=C/C(C)=[NH+]/C(C)C)[N-]C(C)C.C/C(=C/C(C)=[NH+]/C(C)C)[N-]C(C)C.[Ca+2]
InChIInChI=1S/2C11H21N2.Ca/c2*1-8(2)12-10(5)7-11(6)13-9(3)4;/h2*7-9H,1-6H3;/q2*-1;+2/p+2/b2*10-7-,13-11+;
InChIKeyYJNYNQMYXWOIIR-UOJAUZAQSA-P
MW404.70 g/mol
LogP2.86
Rot. Bonds8

About calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)

calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide) (PubChem CID 140545992) has the molecular formula C22H44CaN4+2 and a molecular weight of 404.70 g/mol. Its IUPAC name is calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide).

Molecular Properties

Compound Namecalcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)
PubChem CID140545992
Molecular FormulaC22H44CaN4+2
Molecular Weight404.70 g/mol
Exact Mass404.32
IUPAC Namecalcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)
SMILESC/C(=C/C(C)=[NH+]/C(C)C)[N-]C(C)C.C/C(=C/C(C)=[NH+]/C(C)C)[N-]C(C)C.[Ca+2]
InChIInChI=1S/2C11H21N2.Ca/c2*1-8(2)12-10(5)7-11(6)13-9(3)4;/h2*7-9H,1-6H3;/q2*-1;+2/p+2/b2*10-7-,13-11+;
InChIKeyYJNYNQMYXWOIIR-UOJAUZAQSA-P
XLogP2.86
TPSA56.14 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide) 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 calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)?
The IUPAC name of calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide) (CID 140545992) is calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide).
What is the SMILES notation for calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)?
The canonical SMILES for calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide) is C/C(=C/C(C)=[NH+]/C(C)C)[N-]C(C)C.C/C(=C/C(C)=[NH+]/C(C)C)[N-]C(C)C.[Ca+2].
What is the InChIKey of calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)?
The InChIKey is YJNYNQMYXWOIIR-UOJAUZAQSA-P. The full InChI is InChI=1S/2C11H21N2.Ca/c2*1-8(2)12-10(5)7-11(6)13-9(3)4;/h2*7-9H,1-6H3;/q2*-1;+2/p+2/b2*10-7-,13-11+;.
What are the key properties of calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide)?
calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide) has a molecular weight of 404.70 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(propan-2-yl-[(Z)-4-propan-2-ylazaniumylidenepent-2-en-2-yl]azanide) is sourced from PubChem (CID 140545992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).