disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate

C9H15N3Na2O4 — CID 59693405

IUPACdisodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate
SMILESCCN1CN(CC(=O)[O-])CN(CC(=O)[O-])C1.[Na+].[Na+]
InChIInChI=1S/C9H17N3O4.2Na/c1-2-10-5-11(3-8(13)14)7-12(6-10)4-9(15)16;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyOXVYSFQUHVDJPC-UHFFFAOYSA-L
MW275.22 g/mol
LogP-9.69
Rot. Bonds5

About disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate

disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate (PubChem CID 59693405) has the molecular formula C9H15N3Na2O4 and a molecular weight of 275.22 g/mol. Its IUPAC name is disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Namedisodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate
PubChem CID59693405
Molecular FormulaC9H15N3Na2O4
Molecular Weight275.22 g/mol
Exact Mass275.09
IUPAC Namedisodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate
SMILESCCN1CN(CC(=O)[O-])CN(CC(=O)[O-])C1.[Na+].[Na+]
InChIInChI=1S/C9H17N3O4.2Na/c1-2-10-5-11(3-8(13)14)7-12(6-10)4-9(15)16;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyOXVYSFQUHVDJPC-UHFFFAOYSA-L
XLogP-9.69
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 5-9.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate
CID 58730168
sodium;lutetium-177(3+);2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 169490819
tetrakis(gadolinium(3+));tris(2-[4,7,10-tris(carboxylatomethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate)
CID 22660456
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
trisodium;2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134715404
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
2-(3,8-diazabicyclo[3.2.1]octan-3-yl)acetate
CID 22273379
disodium;butanedioate;ethanol
CID 86659235
2-[4,7-diethyl-10-[2-hydroxy-2-(2-oxopropoxy)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
CID 158936232
cesium 2-piperazin-1-ylacetate
CID 143618324
2-(1,3-thiazolidin-3-yl)acetate
CID 18365947

Frequently Asked Questions

What is the IUPAC name of disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate (CID 59693405) is disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate is CCN1CN(CC(=O)[O-])CN(CC(=O)[O-])C1.[Na+].[Na+].
What is the InChIKey of disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate?
The InChIKey is OXVYSFQUHVDJPC-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H17N3O4.2Na/c1-2-10-5-11(3-8(13)14)7-12(6-10)4-9(15)16;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate?
disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate has a molecular weight of 275.22 g/mol, XLogP of -9.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 59693405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).