calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)

C36H66CaN2O10+2 — CID 101282011

IUPACcalcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
SMILESC/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.C/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[Ca+2]
InChIInChI=1S/2C18H33NO5.Ca/c2*1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h2*2-3,20H,4-16H2,1H3,(H-,21,22,23,24);/q;;+2/b2*3-2+;
InChIKeyIFVQKBDXZJHHGJ-SFRQHTGFSA-N
MW727.01 g/mol
LogP2.27
Rot. Bonds32

About calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)

calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate) (PubChem CID 101282011) has the molecular formula C36H66CaN2O10+2 and a molecular weight of 727.01 g/mol. Its IUPAC name is calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate).

Molecular Properties

Compound Namecalcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
PubChem CID101282011
Molecular FormulaC36H66CaN2O10+2
Molecular Weight727.01 g/mol
Exact Mass726.43
IUPAC Namecalcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
SMILESC/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.C/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[Ca+2]
InChIInChI=1S/2C18H33NO5.Ca/c2*1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h2*2-3,20H,4-16H2,1H3,(H-,21,22,23,24);/q;;+2/b2*3-2+;
InChIKeyIFVQKBDXZJHHGJ-SFRQHTGFSA-N
XLogP2.27
TPSA195.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds32
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

potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101282012
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
14-[13-carboxytridecyl-bis(2-hydroxyethyl)azaniumyl]tetradecanoate
CID 173066008
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)?
The IUPAC name of calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate) (CID 101282011) is calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate).
What is the SMILES notation for calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)?
The canonical SMILES for calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate) is C/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.C/C=C/CCCCC[N+](CCO)(CCCC(=O)[O-])CCCC(=O)O.[Ca+2].
What is the InChIKey of calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)?
The InChIKey is IFVQKBDXZJHHGJ-SFRQHTGFSA-N. The full InChI is InChI=1S/2C18H33NO5.Ca/c2*1-2-3-4-5-6-7-12-19(15-16-20,13-8-10-17(21)22)14-9-11-18(23)24;/h2*2-3,20H,4-16H2,1H3,(H-,21,22,23,24);/q;;+2/b2*3-2+;.
What are the key properties of calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)?
calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate) has a molecular weight of 727.01 g/mol, XLogP of 2.27, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate) is sourced from PubChem (CID 101282011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).