calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)

C34H66CaN2O10+2 — CID 101279524

IUPACcalcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
SMILESCCCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.CCCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Ca+2]
InChIInChI=1S/2C17H33NO5.Ca/c2*1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h2*14-15,19H,4-13H2,1-3H3,(H-,20,21,22,23);/q;;+2
InChIKeyRGQVSHZQWGXYAG-UHFFFAOYSA-N
MW702.98 g/mol
LogP2.06
Rot. Bonds28

About calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)

calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate) (PubChem CID 101279524) has the molecular formula C34H66CaN2O10+2 and a molecular weight of 702.98 g/mol. Its IUPAC name is calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate).

Molecular Properties

Compound Namecalcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
PubChem CID101279524
Molecular FormulaC34H66CaN2O10+2
Molecular Weight702.98 g/mol
Exact Mass702.43
IUPAC Namecalcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)
SMILESCCCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.CCCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Ca+2]
InChIInChI=1S/2C17H33NO5.Ca/c2*1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h2*14-15,19H,4-13H2,1-3H3,(H-,20,21,22,23);/q;;+2
InChIKeyRGQVSHZQWGXYAG-UHFFFAOYSA-N
XLogP2.06
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.98
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-carboxypropyl)-(hydroxymethyl)-octylazanium
CID 101279520
3-[bis(2-carboxypropyl)-[(E)-icos-9-enyl]azaniumyl]-2-methylpropanoate
CID 177443934
3-[bis(2-carboxypropyl)-[(E)-octadec-11-enyl]azaniumyl]-2-methylpropanoate
CID 177443645
3-[bis(2-carboxypropyl)-[(E)-tetradec-5-enyl]azaniumyl]-2-methylpropanoate
CID 177437208
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281855
4-[bis(3-carboxybutyl)-undecylazaniumyl]-2-methylbutanoate
CID 177467952
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000
sodium 3-[2-carboxypropyl-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]-2-methylpropanoate
CID 101280726
4-[bis(3-carboxybutyl)-[(E)-tetracos-8-enyl]azaniumyl]-2-methylbutanoate
CID 177388702
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967

Frequently Asked Questions

What is the IUPAC name of calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)?
The IUPAC name of calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate) (CID 101279524) is calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate).
What is the SMILES notation for calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)?
The canonical SMILES for calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate) is CCCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.CCCCCCCC[N+](CO)(CC(C)C(=O)[O-])CC(C)C(=O)O.[Ca+2].
What is the InChIKey of calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)?
The InChIKey is RGQVSHZQWGXYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H33NO5.Ca/c2*1-4-5-6-7-8-9-10-18(13-19,11-14(2)16(20)21)12-15(3)17(22)23;/h2*14-15,19H,4-13H2,1-3H3,(H-,20,21,22,23);/q;;+2.
What are the key properties of calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate)?
calcium bis(3-[2-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate) has a molecular weight of 702.98 g/mol, XLogP of 2.06, 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-carboxypropyl-(hydroxymethyl)-octylazaniumyl]-2-methylpropanoate) is sourced from PubChem (CID 101279524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).