calcium bis(3-(hexadecanoylamino)propanoate)

C38H72CaN2O6 — CID 139890538

IUPACcalcium bis(3-(hexadecanoylamino)propanoate)
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C19H37NO3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(22)23;/h2*2-17H2,1H3,(H,20,21)(H,22,23);/q;;+2/p-2
InChIKeyVPXQZQWEESDFRH-UHFFFAOYSA-L
MW693.08 g/mol
LogP7.07
Rot. Bonds34

About calcium bis(3-(hexadecanoylamino)propanoate)

calcium bis(3-(hexadecanoylamino)propanoate) (PubChem CID 139890538) has the molecular formula C38H72CaN2O6 and a molecular weight of 693.08 g/mol. Its IUPAC name is calcium bis(3-(hexadecanoylamino)propanoate).

Molecular Properties

Compound Namecalcium bis(3-(hexadecanoylamino)propanoate)
PubChem CID139890538
Molecular FormulaC38H72CaN2O6
Molecular Weight693.08 g/mol
Exact Mass692.50
IUPAC Namecalcium bis(3-(hexadecanoylamino)propanoate)
SMILESCCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C19H37NO3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(22)23;/h2*2-17H2,1H3,(H,20,21)(H,22,23);/q;;+2/p-2
InChIKeyVPXQZQWEESDFRH-UHFFFAOYSA-L
XLogP7.07
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.08
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
4-(hexylamino)-4-oxobutanoate
CID 2192505
4-(octylamino)-4-oxobutanoate
CID 2063454
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-nonyltridecanamide
CID 154228217
N-[3-(triacontanoylamino)propyl]triacontanamide
CID 89373214
N-pentylicosanamide
CID 139961886
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-(hexadecanoylamino)propanoate)?
The IUPAC name of calcium bis(3-(hexadecanoylamino)propanoate) (CID 139890538) is calcium bis(3-(hexadecanoylamino)propanoate).
What is the SMILES notation for calcium bis(3-(hexadecanoylamino)propanoate)?
The canonical SMILES for calcium bis(3-(hexadecanoylamino)propanoate) is CCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-].CCCCCCCCCCCCCCCC(=O)NCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-(hexadecanoylamino)propanoate)?
The InChIKey is VPXQZQWEESDFRH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H37NO3.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)20-17-16-19(22)23;/h2*2-17H2,1H3,(H,20,21)(H,22,23);/q;;+2/p-2.
What are the key properties of calcium bis(3-(hexadecanoylamino)propanoate)?
calcium bis(3-(hexadecanoylamino)propanoate) has a molecular weight of 693.08 g/mol, XLogP of 7.07, 34 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-(hexadecanoylamino)propanoate) is sourced from PubChem (CID 139890538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).