calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid

C34H62CaN4O8 — CID 101284089

IUPACcalcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
SMILESCCCC/C(O)=C/NCCN(/C=C(\O)CCCC)CCC(=O)O.CCCC/C([O-])=C/NCCN(/C=C(\[O-])CCCC)CCC(=O)O.[Ca+2]
InChIInChI=1S/2C17H32N2O4.Ca/c2*1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h2*13-14,18,20-21H,3-12H2,1-2H3,(H,22,23);/q;;+2/p-2/b2*15-13-,16-14-;
InChIKeyDDLAXFQQGASGDX-LTXUTASTSA-L
MW694.97 g/mol
LogP4.29
Rot. Bonds28

About calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid

calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid (PubChem CID 101284089) has the molecular formula C34H62CaN4O8 and a molecular weight of 694.97 g/mol. Its IUPAC name is calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid.

Molecular Properties

Compound Namecalcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
PubChem CID101284089
Molecular FormulaC34H62CaN4O8
Molecular Weight694.97 g/mol
Exact Mass694.42
IUPAC Namecalcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
SMILESCCCC/C(O)=C/NCCN(/C=C(\O)CCCC)CCC(=O)O.CCCC/C([O-])=C/NCCN(/C=C(\[O-])CCCC)CCC(=O)O.[Ca+2]
InChIInChI=1S/2C17H32N2O4.Ca/c2*1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h2*13-14,18,20-21H,3-12H2,1-2H3,(H,22,23);/q;;+2/p-2/b2*15-13-,16-14-;
InChIKeyDDLAXFQQGASGDX-LTXUTASTSA-L
XLogP4.29
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.97
LogP ≤ 54.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
The IUPAC name of calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid (CID 101284089) is calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid.
What is the SMILES notation for calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
The canonical SMILES for calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid is CCCC/C(O)=C/NCCN(/C=C(\O)CCCC)CCC(=O)O.CCCC/C([O-])=C/NCCN(/C=C(\[O-])CCCC)CCC(=O)O.[Ca+2].
What is the InChIKey of calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
The InChIKey is DDLAXFQQGASGDX-LTXUTASTSA-L. The full InChI is InChI=1S/2C17H32N2O4.Ca/c2*1-3-5-7-15(20)13-18-10-12-19(11-9-17(22)23)14-16(21)8-6-4-2;/h2*13-14,18,20-21H,3-12H2,1-2H3,(H,22,23);/q;;+2/p-2/b2*15-13-,16-14-;.
What are the key properties of calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid?
calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid has a molecular weight of 694.97 g/mol, XLogP of 4.29, 28 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid is sourced from PubChem (CID 101284089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).