calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)

C22H42CaN4O6 — CID 101284211

IUPACcalcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
SMILESC/C=C/CC(O)CNCCNCCC(=O)[O-].C/C=C/CC(O)CNCCNCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H22N2O3.Ca/c2*1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h2*2-3,10,12-14H,4-9H2,1H3,(H,15,16);/q;;+2/p-2/b2*3-2+;
InChIKeyOYBLEGSJCZSDSW-SFRQHTGFSA-L
MW498.68 g/mol
LogP-3.12
Rot. Bonds20

About calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)

calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) (PubChem CID 101284211) has the molecular formula C22H42CaN4O6 and a molecular weight of 498.68 g/mol. Its IUPAC name is calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate).

Molecular Properties

Compound Namecalcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
PubChem CID101284211
Molecular FormulaC22H42CaN4O6
Molecular Weight498.68 g/mol
Exact Mass498.27
IUPAC Namecalcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
SMILESC/C=C/CC(O)CNCCNCCC(=O)[O-].C/C=C/CC(O)CNCCNCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H22N2O3.Ca/c2*1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h2*2-3,10,12-14H,4-9H2,1H3,(H,15,16);/q;;+2/p-2/b2*3-2+;
InChIKeyOYBLEGSJCZSDSW-SFRQHTGFSA-L
XLogP-3.12
TPSA168.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate
CID 101284266
calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284206
lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
CID 101284291
potassium 3-[2-(2-hydroxyhexylamino)ethylamino]propanoate
CID 101284168
potassium 3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284202
3-hydroxy-4-[[(E)-pent-3-enyl]amino]butanoic acid
CID 103265637
2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid
CID 101284237
sodium (E)-4-chlorooct-6-enoate
CID 101279388
1-but-2-enoxy-3-(2-hydroxyethylamino)propan-2-ol
CID 173393097
3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoic acid
CID 101284182
(Z)-1-aminohex-4-en-2-ol
CID 155394876
dimethyl 2-[(Z)-but-2-enyl]propanedioate
CID 12599389

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
The IUPAC name of calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) (CID 101284211) is calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate).
What is the SMILES notation for calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
The canonical SMILES for calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) is C/C=C/CC(O)CNCCNCCC(=O)[O-].C/C=C/CC(O)CNCCNCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
The InChIKey is OYBLEGSJCZSDSW-SFRQHTGFSA-L. The full InChI is InChI=1S/2C11H22N2O3.Ca/c2*1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h2*2-3,10,12-14H,4-9H2,1H3,(H,15,16);/q;;+2/p-2/b2*3-2+;.
What are the key properties of calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) has a molecular weight of 498.68 g/mol, XLogP of -3.12, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) is sourced from PubChem (CID 101284211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).