calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate

C28H50CaN4O8 — CID 101286319

IUPACcalcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate
SMILESC/C=C/CCCCC(=O)NCN(CCCO)CC(=O)O.C/C=C/CCCCC([O-])=NCN(CCCO)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H26N2O4.Ca/c2*1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2*2-3,17H,4-12H2,1H3,(H,15,18)(H,19,20);/q;;+2/p-2/b2*3-2+;
InChIKeyGOMMHMACZJDECS-SFRQHTGFSA-L
MW610.81 g/mol
LogP-0.14
Rot. Bonds24

About calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate

calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate (PubChem CID 101286319) has the molecular formula C28H50CaN4O8 and a molecular weight of 610.81 g/mol. Its IUPAC name is calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate.

Molecular Properties

Compound Namecalcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate
PubChem CID101286319
Molecular FormulaC28H50CaN4O8
Molecular Weight610.81 g/mol
Exact Mass610.33
IUPAC Namecalcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate
SMILESC/C=C/CCCCC(=O)NCN(CCCO)CC(=O)O.C/C=C/CCCCC([O-])=NCN(CCCO)CC(=O)[O-].[Ca+2]
InChIInChI=1S/2C14H26N2O4.Ca/c2*1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2*2-3,17H,4-12H2,1H3,(H,15,18)(H,19,20);/q;;+2/p-2/b2*3-2+;
InChIKeyGOMMHMACZJDECS-SFRQHTGFSA-L
XLogP-0.14
TPSA188.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.81
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate with MolForge

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Related Compounds

potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286166
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286181
2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
CID 101286155
calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286435
(E)-N-[[ethyl(8-hydroxyoctyl)amino]methyl]hept-5-enamide
CID 101274750
(E)-N-[[ethyl(9-hydroxynonyl)amino]methyl]hept-5-enamide
CID 101274768
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
lithium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286103
potassium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286098
potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
CID 101286458
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-7-enoyl]amino]propyl]amino]propan-2-yl]non-7-enamide
CID 101285828
sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
CID 57356269

Frequently Asked Questions

What is the IUPAC name of calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate?
The IUPAC name of calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate (CID 101286319) is calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate.
What is the SMILES notation for calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate?
The canonical SMILES for calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate is C/C=C/CCCCC(=O)NCN(CCCO)CC(=O)O.C/C=C/CCCCC([O-])=NCN(CCCO)CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate?
The InChIKey is GOMMHMACZJDECS-SFRQHTGFSA-L. The full InChI is InChI=1S/2C14H26N2O4.Ca/c2*1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2*2-3,17H,4-12H2,1H3,(H,15,18)(H,19,20);/q;;+2/p-2/b2*3-2+;.
What are the key properties of calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate?
calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate has a molecular weight of 610.81 g/mol, XLogP of -0.14, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate is sourced from PubChem (CID 101286319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).