calcium bis(2-[methyl(tetradecanoyl)amino]acetate)

C34H64CaN2O6 — CID 168911681

IUPACcalcium bis(2-[methyl(tetradecanoyl)amino]acetate)
SMILESCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H33NO3.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21;/h2*3-15H2,1-2H3,(H,20,21);/q;;+2/p-2
InChIKeyXBZURKMBYWTCPH-UHFFFAOYSA-L
MW636.97 g/mol
LogP5.41
Rot. Bonds28

About calcium bis(2-[methyl(tetradecanoyl)amino]acetate)

calcium bis(2-[methyl(tetradecanoyl)amino]acetate) (PubChem CID 168911681) has the molecular formula C34H64CaN2O6 and a molecular weight of 636.97 g/mol. Its IUPAC name is calcium bis(2-[methyl(tetradecanoyl)amino]acetate).

Molecular Properties

Compound Namecalcium bis(2-[methyl(tetradecanoyl)amino]acetate)
PubChem CID168911681
Molecular FormulaC34H64CaN2O6
Molecular Weight636.97 g/mol
Exact Mass636.44
IUPAC Namecalcium bis(2-[methyl(tetradecanoyl)amino]acetate)
SMILESCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H33NO3.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21;/h2*3-15H2,1-2H3,(H,20,21);/q;;+2/p-2
InChIKeyXBZURKMBYWTCPH-UHFFFAOYSA-L
XLogP5.41
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze calcium bis(2-[methyl(tetradecanoyl)amino]acetate) with MolForge

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

Launch Full Analysis

Related Compounds

chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CID 173332021
disodium;2-[dodecanoyl(methyl)amino]acetate;fluoro(hydroxy)phosphinate
CID 172550095
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate
CID 166060190
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731
N-methyl-N-octylheptacosanamide
CID 87394998
N-methyl-N-octylnonanamide
CID 140654825
lithium 2-[methyl(oct-7-enoyl)amino]acetate
CID 102117359
hexakis(hexadecanoate);molybdenum
CID 173268111
calcium;hexadecanoate;octadecanoate
CID 22065418
aluminum;N,N-dimethylmethanamine;tris(octadecanoate)
CID 174732556
azanium 2-[dodecanoyl(2-oxotridecyl)amino]acetate
CID 141280609

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[methyl(tetradecanoyl)amino]acetate)?
The IUPAC name of calcium bis(2-[methyl(tetradecanoyl)amino]acetate) (CID 168911681) is calcium bis(2-[methyl(tetradecanoyl)amino]acetate).
What is the SMILES notation for calcium bis(2-[methyl(tetradecanoyl)amino]acetate)?
The canonical SMILES for calcium bis(2-[methyl(tetradecanoyl)amino]acetate) is CCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].CCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[methyl(tetradecanoyl)amino]acetate)?
The InChIKey is XBZURKMBYWTCPH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H33NO3.Ca/c2*1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18(2)15-17(20)21;/h2*3-15H2,1-2H3,(H,20,21);/q;;+2/p-2.
What are the key properties of calcium bis(2-[methyl(tetradecanoyl)amino]acetate)?
calcium bis(2-[methyl(tetradecanoyl)amino]acetate) has a molecular weight of 636.97 g/mol, XLogP of 5.41, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[methyl(tetradecanoyl)amino]acetate) is sourced from PubChem (CID 168911681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).