calcium tetramethylazanium

C4H12CaN+3 — CID 21487404

IUPACcalcium tetramethylazanium
SMILESC[N+](C)(C)C.[Ca+2]
InChIInChI=1S/C4H12N.Ca/c1-5(2,3)4;/h1-4H3;/q+1;+2
InChIKeyJVPKKFAKCBHPQJ-UHFFFAOYSA-N
MW114.22 g/mol
LogP-0.06
Rot. Bonds

About calcium tetramethylazanium

calcium tetramethylazanium (PubChem CID 21487404) has the molecular formula C4H12CaN+3 and a molecular weight of 114.22 g/mol. Its IUPAC name is calcium tetramethylazanium.

Molecular Properties

Compound Namecalcium tetramethylazanium
PubChem CID21487404
Molecular FormulaC4H12CaN+3
Molecular Weight114.22 g/mol
Exact Mass114.06
IUPAC Namecalcium tetramethylazanium
SMILESC[N+](C)(C)C.[Ca+2]
InChIInChI=1S/C4H12N.Ca/c1-5(2,3)4;/h1-4H3;/q+1;+2
InChIKeyJVPKKFAKCBHPQJ-UHFFFAOYSA-N
XLogP-0.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium tetramethylazanium?
The IUPAC name of calcium tetramethylazanium (CID 21487404) is calcium tetramethylazanium.
What is the SMILES notation for calcium tetramethylazanium?
The canonical SMILES for calcium tetramethylazanium is C[N+](C)(C)C.[Ca+2].
What is the InChIKey of calcium tetramethylazanium?
The InChIKey is JVPKKFAKCBHPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N.Ca/c1-5(2,3)4;/h1-4H3;/q+1;+2.
What are the key properties of calcium tetramethylazanium?
calcium tetramethylazanium has a molecular weight of 114.22 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for calcium tetramethylazanium is sourced from PubChem (CID 21487404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).