trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate

C17H27N2Na3O7 — CID 101285137

IUPACtrisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate
SMILESC=CCCC(O)CN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H30N2O7.3Na/c1-2-3-4-14(20)13-19(10-7-17(25)26)12-11-18(8-5-15(21)22)9-6-16(23)24;;;/h2,14,20H,1,3-13H2,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3
InChIKeyLONZDPDPKKITHC-UHFFFAOYSA-K
MW440.38 g/mol
LogP-12.65
Rot. Bonds17

About trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate

trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate (PubChem CID 101285137) has the molecular formula C17H27N2Na3O7 and a molecular weight of 440.38 g/mol. Its IUPAC name is trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate.

Molecular Properties

Compound Nametrisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate
PubChem CID101285137
Molecular FormulaC17H27N2Na3O7
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Nametrisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate
SMILESC=CCCC(O)CN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C17H30N2O7.3Na/c1-2-3-4-14(20)13-19(10-7-17(25)26)12-11-18(8-5-15(21)22)9-6-16(23)24;;;/h2,14,20H,1,3-13H2,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3
InChIKeyLONZDPDPKKITHC-UHFFFAOYSA-K
XLogP-12.65
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 5-12.65
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

sodium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhex-5-enylamino)ethyl]amino]propanoate
CID 101284083
potassium 3-[2-hydroxyhex-5-enyl-[2-(2-hydroxyhexylamino)ethyl]amino]propanoate
CID 101283982
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285081
potassium 3-[2-(2-hydroxyhex-5-enylamino)ethylamino]propanoate
CID 101284202
3-but-3-enylpentanedioate
CID 18461973
tetrasodium;3-[2-[bis(2-carboxylatoethyl)amino]ethyl-(3-oxopropyl)amino]propanoate;hydroxide
CID 154597232
3-(dipropylamino)propanoate
CID 23175384
1-[2-hydroxyethyl(2-hydroxyundec-10-enyl)amino]undec-10-en-2-ol
CID 101275237
dipotassium;2-[2-[1-carboxyethyl(1-carboxylatoethyl)amino]ethyl-(2-hydroxyhex-5-enyl)amino]propanoate
CID 101285091
bis(3-(dipropylamino)propanoate);nickel(2+)
CID 88802202
(3S,5R)-nona-1,8-diene-3,5-diol
CID 132534592
dipotassium;3-[2-carboxylatoethyl(2-ethylhexyl)amino]propanoate
CID 142284997

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate?
The IUPAC name of trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate (CID 101285137) is trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate.
What is the SMILES notation for trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate?
The canonical SMILES for trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate is C=CCCC(O)CN(CCC(=O)[O-])CCN(CCC(=O)[O-])CCC(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate?
The InChIKey is LONZDPDPKKITHC-UHFFFAOYSA-K. The full InChI is InChI=1S/C17H30N2O7.3Na/c1-2-3-4-14(20)13-19(10-7-17(25)26)12-11-18(8-5-15(21)22)9-6-16(23)24;;;/h2,14,20H,1,3-13H2,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3.
What are the key properties of trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate?
trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate has a molecular weight of 440.38 g/mol, XLogP of -12.65, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[2-carboxylatoethyl-[2-[2-carboxylatoethyl(2-hydroxyhex-5-enyl)amino]ethyl]amino]propanoate is sourced from PubChem (CID 101285137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).