trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate

C17H27N2Na3O7 — CID 101285080

IUPACtrisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate
SMILESC/C=C/CC(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;;;/h5-6,11-14,20H,7-10H2,1-4H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3/b6-5+;;;
InChIKeyOYLYYJWAASQMDC-FWMLTEASSA-K
MW440.38 g/mol
LogP-12.66
Rot. Bonds13

About trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate

trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate (PubChem CID 101285080) 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-[(E)-2-hydroxyhex-4-enyl]amino]propanoate.

Molecular Properties

Compound Nametrisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate
PubChem CID101285080
Molecular FormulaC17H27N2Na3O7
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Nametrisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate
SMILESC/C=C/CC(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;;;/h5-6,11-14,20H,7-10H2,1-4H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3/b6-5+;;;
InChIKeyOYLYYJWAASQMDC-FWMLTEASSA-K
XLogP-12.66
TPSA147.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
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'}

Analyze trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate with MolForge

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Related Compounds

carboxymethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276035
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276043
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276044
dibutyl-(1-carboxypropyl)-[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276463
carboxymethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
CID 101276687
dibutyl-(carboxymethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276695
1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
CID 101276711
1-carboxyethyl-diethyl-[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276727
1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipropylazanium
CID 101276743
dibutyl-(1-carboxyethyl)-[(E)-2-hydroxyoct-4-enyl]azanium
CID 101276759
1-carboxyethyl-[(E)-2-hydroxyoct-4-enyl]-dipentylazanium
CID 101276775
1-carboxypropyl-[(E)-2-hydroxyoct-4-enyl]-dimethylazanium
CID 101276791

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate?
The IUPAC name of trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate (CID 101285080) is trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate.
What is the SMILES notation for trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate?
The canonical SMILES for trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate is C/C=C/CC(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-[(E)-2-hydroxyhex-4-enyl]amino]propanoate?
The InChIKey is OYLYYJWAASQMDC-FWMLTEASSA-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;;;/h5-6,11-14,20H,7-10H2,1-4H3,(H,21,22)(H,23,24)(H,25,26);;;/q;3*+1/p-3/b6-5+;;;.
What are the key properties of trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate?
trisodium;2-[2-[bis(1-carboxylatoethyl)amino]ethyl-[(E)-2-hydroxyhex-4-enyl]amino]propanoate has a molecular weight of 440.38 g/mol, XLogP of -12.66, 13 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-[(E)-2-hydroxyhex-4-enyl]amino]propanoate is sourced from PubChem (CID 101285080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).