calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate

C30H54CaN4O8 — CID 101286380

IUPACcalcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
SMILESC=CCCCCCC(=O)NCN(CCCO)C(C)C(=O)O.C=CCCCCCC([O-])=NCN(CCCO)C(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C15H28N2O4.Ca/c2*1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h2*3,13,18H,1,4-12H2,2H3,(H,16,19)(H,20,21);/q;;+2/p-2
InChIKeyJOAOWOMNYBIGIO-UHFFFAOYSA-L
MW638.86 g/mol
LogP0.64
Rot. Bonds26

About calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate

calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate (PubChem CID 101286380) has the molecular formula C30H54CaN4O8 and a molecular weight of 638.86 g/mol. Its IUPAC name is calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate.

Molecular Properties

Compound Namecalcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
PubChem CID101286380
Molecular FormulaC30H54CaN4O8
Molecular Weight638.86 g/mol
Exact Mass638.36
IUPAC Namecalcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
SMILESC=CCCCCCC(=O)NCN(CCCO)C(C)C(=O)O.C=CCCCCCC([O-])=NCN(CCCO)C(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C15H28N2O4.Ca/c2*1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h2*3,13,18H,1,4-12H2,2H3,(H,16,19)(H,20,21);/q;;+2/p-2
InChIKeyJOAOWOMNYBIGIO-UHFFFAOYSA-L
XLogP0.64
TPSA188.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.86
LogP ≤ 50.64
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'}

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Related Compounds

potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286343
sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350
calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286435
calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate
CID 101286558
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286181
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
sodium 2-[bis(oct-7-enyl)amino]propanoate
CID 101313401
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
N-[[ethyl(9-hydroxynonyl)amino]methyl]oct-7-enamide
CID 101274775
calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280710
3-[hept-6-enyl(propan-2-yl)amino]propan-1-ol
CID 107010084
potassium N-(3-carboxypropyl)oct-7-enimidate
CID 101276408

Frequently Asked Questions

What is the IUPAC name of calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
The IUPAC name of calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate (CID 101286380) is calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate.
What is the SMILES notation for calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
The canonical SMILES for calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate is C=CCCCCCC(=O)NCN(CCCO)C(C)C(=O)O.C=CCCCCCC([O-])=NCN(CCCO)C(C)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
The InChIKey is JOAOWOMNYBIGIO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H28N2O4.Ca/c2*1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h2*3,13,18H,1,4-12H2,2H3,(H,16,19)(H,20,21);/q;;+2/p-2.
What are the key properties of calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate has a molecular weight of 638.86 g/mol, XLogP of 0.64, 26 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate is sourced from PubChem (CID 101286380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).