calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)

C36H66CaN2O10+2 — CID 101281942

IUPACcalcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
SMILESC=CCCCCCC[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.C=CCCCCCC[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.[Ca+2]
InChIInChI=1S/2C18H33NO5.Ca/c2*1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24;/h2*4,15-16,20H,1,5-14H2,2-3H3,(H-,21,22,23,24);/q;;+2
InChIKeySGANQTMBNGCFAU-UHFFFAOYSA-N
MW727.01 g/mol
LogP2.27
Rot. Bonds30

About calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)

calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate) (PubChem CID 101281942) has the molecular formula C36H66CaN2O10+2 and a molecular weight of 727.01 g/mol. Its IUPAC name is calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate).

Molecular Properties

Compound Namecalcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
PubChem CID101281942
Molecular FormulaC36H66CaN2O10+2
Molecular Weight727.01 g/mol
Exact Mass726.43
IUPAC Namecalcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
SMILESC=CCCCCCC[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.C=CCCCCCC[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.[Ca+2]
InChIInChI=1S/2C18H33NO5.Ca/c2*1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24;/h2*4,15-16,20H,1,5-14H2,2-3H3,(H-,21,22,23,24);/q;;+2
InChIKeySGANQTMBNGCFAU-UHFFFAOYSA-N
XLogP2.27
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.01
LogP ≤ 52.27
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

lithium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281934
bis(1-carboxypropyl)-(2-hydroxyethyl)-octylazanium
CID 101279530
bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium
CID 101279620
sodium 2-[1-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281923
1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276062
bis(1-carboxypropyl)-(hydroxymethyl)-[(E)-oct-6-enyl]azanium
CID 101281815
calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280710
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)?
The IUPAC name of calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate) (CID 101281942) is calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate).
What is the SMILES notation for calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)?
The canonical SMILES for calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate) is C=CCCCCCC[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.C=CCCCCCC[N+](CCO)(C(CC)C(=O)[O-])C(CC)C(=O)O.[Ca+2].
What is the InChIKey of calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)?
The InChIKey is SGANQTMBNGCFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H33NO5.Ca/c2*1-4-7-8-9-10-11-12-19(13-14-20,15(5-2)17(21)22)16(6-3)18(23)24;/h2*4,15-16,20H,1,5-14H2,2-3H3,(H-,21,22,23,24);/q;;+2.
What are the key properties of calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)?
calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate) has a molecular weight of 727.01 g/mol, XLogP of 2.27, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate) is sourced from PubChem (CID 101281942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).