calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate

C34H66CaN4O8 — CID 101284034

IUPACcalcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate
SMILESCCC/C=C(\O)CNCCN(CC(O)CCCC)C(C)C(=O)O.CCC/C=C(\[O-])CNCCN(CC(O)CCCC)C(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H34N2O4.Ca/c2*1-4-6-8-15(20)12-18-10-11-19(14(3)17(22)23)13-16(21)9-7-5-2;/h2*8,14,16,18,20-21H,4-7,9-13H2,1-3H3,(H,22,23);/q;;+2/p-2/b2*15-8-;
InChIKeySQQWAMWMAJNHQS-UKSMHDLVSA-L
MW699.00 g/mol
LogP1.38
Rot. Bonds28

About calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate

calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate (PubChem CID 101284034) has the molecular formula C34H66CaN4O8 and a molecular weight of 699.00 g/mol. Its IUPAC name is calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate.

Molecular Properties

Compound Namecalcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate
PubChem CID101284034
Molecular FormulaC34H66CaN4O8
Molecular Weight699.00 g/mol
Exact Mass698.45
IUPAC Namecalcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate
SMILESCCC/C=C(\O)CNCCN(CC(O)CCCC)C(C)C(=O)O.CCC/C=C(\[O-])CNCCN(CC(O)CCCC)C(C)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C17H34N2O4.Ca/c2*1-4-6-8-15(20)12-18-10-11-19(14(3)17(22)23)13-16(21)9-7-5-2;/h2*8,14,16,18,20-21H,4-7,9-13H2,1-3H3,(H,22,23);/q;;+2/p-2/b2*15-8-;
InChIKeySQQWAMWMAJNHQS-UKSMHDLVSA-L
XLogP1.38
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.00
LogP ≤ 51.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate with MolForge

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Related Compounds

2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
CID 101283957
2-[[(Z)-2-hydroxyhex-2-enyl]-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl]amino]propanoic acid
CID 101284045
sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-2-enyl]amino]ethylamino]hex-2-en-2-olate
CID 101284080
dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285091
sodium (Z)-1-[2-carboxyethyl-[2-(2-hydroxyhexylamino)ethyl]amino]hex-1-en-2-olate
CID 101283988
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
CID 101286107
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285081
potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982
calcium bis(2-(didecylamino)propanoate)
CID 101313682
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
CID 101286345
sodium 2-[di(icosyl)amino]propanoate
CID 101313774
sodium 2-(didecylamino)propanoate
CID 101313681

Frequently Asked Questions

What is the IUPAC name of calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate?
The IUPAC name of calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate (CID 101284034) is calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate.
What is the SMILES notation for calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate?
The canonical SMILES for calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate is CCC/C=C(\O)CNCCN(CC(O)CCCC)C(C)C(=O)O.CCC/C=C(\[O-])CNCCN(CC(O)CCCC)C(C)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate?
The InChIKey is SQQWAMWMAJNHQS-UKSMHDLVSA-L. The full InChI is InChI=1S/2C17H34N2O4.Ca/c2*1-4-6-8-15(20)12-18-10-11-19(14(3)17(22)23)13-16(21)9-7-5-2;/h2*8,14,16,18,20-21H,4-7,9-13H2,1-3H3,(H,22,23);/q;;+2/p-2/b2*15-8-;.
What are the key properties of calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate?
calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate has a molecular weight of 699.00 g/mol, XLogP of 1.38, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-[2-[[(Z)-2-hydroxyhex-2-enyl]amino]ethyl-(2-hydroxyhexyl)amino]propanoic acid;2-[2-hydroxyhexyl-[2-[[(Z)-2-oxidohex-2-enyl]amino]ethyl]amino]propanoate is sourced from PubChem (CID 101284034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).