calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)

C32H58CaN2O10+2 — CID 101281806

IUPACcalcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
SMILESCCC/C=C/CCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.CCC/C=C/CCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[Ca+2]
InChIInChI=1S/2C16H29NO5.Ca/c2*1-2-3-4-5-6-7-10-17(13-14-18,11-8-15(19)20)12-9-16(21)22;/h2*4-5,18H,2-3,6-14H2,1H3,(H-,19,20,21,22);/q;;+2/b2*5-4+;
InChIKeyGLRMUZVEPCHLGS-WDTNTSJCSA-N
MW670.90 g/mol
LogP0.71
Rot. Bonds28

About calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)

calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate) (PubChem CID 101281806) has the molecular formula C32H58CaN2O10+2 and a molecular weight of 670.90 g/mol. Its IUPAC name is calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate).

Molecular Properties

Compound Namecalcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
PubChem CID101281806
Molecular FormulaC32H58CaN2O10+2
Molecular Weight670.90 g/mol
Exact Mass670.37
IUPAC Namecalcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
SMILESCCC/C=C/CCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.CCC/C=C/CCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[Ca+2]
InChIInChI=1S/2C16H29NO5.Ca/c2*1-2-3-4-5-6-7-10-17(13-14-18,11-8-15(19)20)12-9-16(21)22;/h2*4-5,18H,2-3,6-14H2,1H3,(H-,19,20,21,22);/q;;+2/b2*5-4+;
InChIKeyGLRMUZVEPCHLGS-WDTNTSJCSA-N
XLogP0.71
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.90
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
sodium 4-[3-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]butanoate
CID 101281897
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
CID 101283358
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281993
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
CID 177411360
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)?
The IUPAC name of calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate) (CID 101281806) is calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate).
What is the SMILES notation for calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)?
The canonical SMILES for calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate) is CCC/C=C/CCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.CCC/C=C/CCC[N+](CCO)(CCC(=O)[O-])CCC(=O)O.[Ca+2].
What is the InChIKey of calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)?
The InChIKey is GLRMUZVEPCHLGS-WDTNTSJCSA-N. The full InChI is InChI=1S/2C16H29NO5.Ca/c2*1-2-3-4-5-6-7-10-17(13-14-18,11-8-15(19)20)12-9-16(21)22;/h2*4-5,18H,2-3,6-14H2,1H3,(H-,19,20,21,22);/q;;+2/b2*5-4+;.
What are the key properties of calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)?
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate) has a molecular weight of 670.90 g/mol, XLogP of 0.71, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate) is sourced from PubChem (CID 101281806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).