trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate

C17H27N2Na3O7 — CID 101285081

IUPACtrisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
SMILESC=CCCC(O)CN(CCN(C(C)C(=O)[O-])C(C)C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H30N2O7.3Na/c1-5-6-7-14(20)10-18(11(2)15(21)22)8-9-19(12(3)16(23)24)13(4)17(25)26;;;/h5,11-14,20H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3
InChIKeyKPUGEDSEINMKSH-UHFFFAOYSA-K
MW440.38 g/mol
LogP-12.66
Rot. Bonds14

About trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate

trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate (PubChem CID 101285081) has the molecular formula C17H27N2Na3O7 and a molecular weight of 440.38 g/mol. Its IUPAC name is trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate.

Molecular Properties

Compound Nametrisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
PubChem CID101285081
Molecular FormulaC17H27N2Na3O7
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Nametrisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
SMILESC=CCCC(O)CN(CCN(C(C)C(=O)[O-])C(C)C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H30N2O7.3Na/c1-5-6-7-14(20)10-18(11(2)15(21)22)8-9-19(12(3)16(23)24)13(4)17(25)26;;;/h5,11-14,20H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3
InChIKeyKPUGEDSEINMKSH-UHFFFAOYSA-K
XLogP-12.66
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 5-12.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285091
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate
CID 101285080
sodium 2-[bis(oct-7-enyl)amino]propanoate
CID 101313401
2-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoic acid
CID 101283957
trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate
CID 101285137
sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
CID 101284083
lithium 2-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284217
(2R,3S)-hept-6-ene-2,3-diol
CID 102384670
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
trisodium;2-[bis(carboxylatomethyl)amino]propanoate;hydrate
CID 70699979
potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982
sodium 2-(didecylamino)propanoate
CID 101313681

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
The IUPAC name of trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate (CID 101285081) is trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate.
What is the SMILES notation for trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
The canonical SMILES for trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate is C=CCCC(O)CN(CCN(C(C)C(=O)[O-])C(C)C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
The InChIKey is KPUGEDSEINMKSH-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H30N2O7.3Na/c1-5-6-7-14(20)10-18(11(2)15(21)22)8-9-19(12(3)16(23)24)13(4)17(25)26;;;/h5,11-14,20H,1,6-10H2,2-4H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate?
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate has a molecular weight of 440.38 g/mol, XLogP of -12.66, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate is sourced from PubChem (CID 101285081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).