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

C30H54CaN4O8 — CID 101286435

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

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

calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate (PubChem CID 101286435) has the molecular formula C30H54CaN4O8 and a molecular weight of 638.86 g/mol. Its IUPAC name is calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate.

Molecular Properties

Compound Namecalcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
PubChem CID101286435
Molecular FormulaC30H54CaN4O8
Molecular Weight638.86 g/mol
Exact Mass638.36
IUPAC Namecalcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
SMILESC=CCCCCCC(=O)NCN(CCC(=O)O)CC(C)O.C=CCCCCCC([O-])=NCN(CCC(=O)[O-])CC(C)O.[Ca+2]
InChIInChI=1S/2C15H28N2O4.Ca/c2*1-3-4-5-6-7-8-14(19)16-12-17(11-13(2)18)10-9-15(20)21;/h2*3,13,18H,1,4-12H2,2H3,(H,16,19)(H,20,21);/q;;+2/p-2
InChIKeyWEQZSUHLCDDIJK-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'}

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

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Related Compounds

sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350
calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286380
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
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286181
lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
CID 101286122
potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286343
2-[2-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid
CID 101286155
calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
CID 101286611
potassium N-(3-carboxypropyl)oct-7-enimidate
CID 101276408
calcium undec-10-enoate
CID 23617473
N-[[ethyl(9-hydroxynonyl)amino]methyl]oct-7-enamide
CID 101274775
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740

Frequently Asked Questions

What is the IUPAC name of calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
The IUPAC name of calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate (CID 101286435) is calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate.
What is the SMILES notation for calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
The canonical SMILES for calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate is C=CCCCCCC(=O)NCN(CCC(=O)O)CC(C)O.C=CCCCCCC([O-])=NCN(CCC(=O)[O-])CC(C)O.[Ca+2].
What is the InChIKey of calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
The InChIKey is WEQZSUHLCDDIJK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H28N2O4.Ca/c2*1-3-4-5-6-7-8-14(19)16-12-17(11-13(2)18)10-9-15(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;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate?
calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-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;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate is sourced from PubChem (CID 101286435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).