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

C22H42CaN4O6 — CID 101284206

IUPACcalcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
SMILESC/C=C/CC(O)CNCCNC(C)C(=O)[O-].C/C=C/CC(O)CNCCNC(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H22N2O3.Ca/c2*1-3-4-5-10(14)8-12-6-7-13-9(2)11(15)16;/h2*3-4,9-10,12-14H,5-8H2,1-2H3,(H,15,16);/q;;+2/p-2/b2*4-3+;
InChIKeyJQEUQSSVLWRYDJ-SYWGCQIGSA-L
MW498.68 g/mol
LogP-3.12
Rot. Bonds18

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

calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) (PubChem CID 101284206) has the molecular formula C22H42CaN4O6 and a molecular weight of 498.68 g/mol. Its IUPAC name is calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate).

Molecular Properties

Compound Namecalcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
PubChem CID101284206
Molecular FormulaC22H42CaN4O6
Molecular Weight498.68 g/mol
Exact Mass498.27
IUPAC Namecalcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
SMILESC/C=C/CC(O)CNCCNC(C)C(=O)[O-].C/C=C/CC(O)CNCCNC(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C11H22N2O3.Ca/c2*1-3-4-5-10(14)8-12-6-7-13-9(2)11(15)16;/h2*3-4,9-10,12-14H,5-8H2,1-2H3,(H,15,16);/q;;+2/p-2/b2*4-3+;
InChIKeyJQEUQSSVLWRYDJ-SYWGCQIGSA-L
XLogP-3.12
TPSA168.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
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'}

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

calcium bis(3-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)
CID 101284211
2-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoic acid
CID 101284237
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
potassium 2-[2-(2-hydroxyhept-6-enylamino)ethylamino]propanoate
CID 101284262
potassium 3-[2-[[(E)-2-hydroxyhept-4-enyl]amino]ethylamino]propanoate
CID 101284266
lithium 3-[2-[[(E)-2-hydroxyhept-5-enyl]amino]ethylamino]propanoate
CID 101284291
sodium (2S)-2-(2,2-dihydroxyethylamino)propanoate
CID 141052836
3-hydroxy-4-[[(E)-pent-3-enyl]amino]butanoic acid
CID 103265637
(2S)-1-[[(E)-pent-3-enyl]amino]propan-2-ol
CID 106932526
disodium bis(2-(dodecylamino)propanoate)
CID 141188240
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate
CID 101285080
(Z)-1-aminohex-4-en-2-ol
CID 155394876

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
The IUPAC name of calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) (CID 101284206) is calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate).
What is the SMILES notation for calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
The canonical SMILES for calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) is C/C=C/CC(O)CNCCNC(C)C(=O)[O-].C/C=C/CC(O)CNCCNC(C)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
The InChIKey is JQEUQSSVLWRYDJ-SYWGCQIGSA-L. The full InChI is InChI=1S/2C11H22N2O3.Ca/c2*1-3-4-5-10(14)8-12-6-7-13-9(2)11(15)16;/h2*3-4,9-10,12-14H,5-8H2,1-2H3,(H,15,16);/q;;+2/p-2/b2*4-3+;.
What are the key properties of calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate)?
calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) has a molecular weight of 498.68 g/mol, XLogP of -3.12, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[2-[[(E)-2-hydroxyhex-4-enyl]amino]ethylamino]propanoate) is sourced from PubChem (CID 101284206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).