trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate

C8H12N3Na3O4 — CID 58730168

IUPACtrisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate
SMILES[CH2-]N1CN(CC(=O)[O-])CN(CC(=O)[O-])C1.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H14N3O4.3Na/c1-9-4-10(2-7(12)13)6-11(5-9)3-8(14)15;;;/h1-6H2,(H,12,13)(H,14,15);;;/q-1;3*+1/p-2
InChIKeySOQAUMADNWTIMY-UHFFFAOYSA-L
MW283.17 g/mol
LogP-12.92
Rot. Bonds4

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

trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate (PubChem CID 58730168) has the molecular formula C8H12N3Na3O4 and a molecular weight of 283.17 g/mol. Its IUPAC name is trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Nametrisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate
PubChem CID58730168
Molecular FormulaC8H12N3Na3O4
Molecular Weight283.17 g/mol
Exact Mass283.05
IUPAC Nametrisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate
SMILES[CH2-]N1CN(CC(=O)[O-])CN(CC(=O)[O-])C1.[Na+].[Na+].[Na+]
InChIInChI=1S/C8H14N3O4.3Na/c1-9-4-10(2-7(12)13)6-11(5-9)3-8(14)15;;;/h1-6H2,(H,12,13)(H,14,15);;;/q-1;3*+1/p-2
InChIKeySOQAUMADNWTIMY-UHFFFAOYSA-L
XLogP-12.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 5-12.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-[3-(carboxylatomethyl)-5-ethyl-1,3,5-triazinan-1-yl]acetate
CID 59693405
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
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
cesium 2-piperazin-1-ylacetate
CID 143618324
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
2-[13-(carboxylatomethyl)-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]acetate;nickel(2+);dihydrate
CID 139142546
potassium 2-(4-cyclohexylpiperazin-1-yl)acetate
CID 23674348
2-(1,3-thiazolidin-3-yl)acetate
CID 18365947
2-(aziridin-1-yl)acetate;2-[4-(carboxylatomethyl)-7,10-dioxido-1,4,7,10-tetrazacyclododec-1-yl]acetate;ethenone;methane
CID 161153569

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate (CID 58730168) is trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate is [CH2-]N1CN(CC(=O)[O-])CN(CC(=O)[O-])C1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate?
The InChIKey is SOQAUMADNWTIMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14N3O4.3Na/c1-9-4-10(2-7(12)13)6-11(5-9)3-8(14)15;;;/h1-6H2,(H,12,13)(H,14,15);;;/q-1;3*+1/p-2.
What are the key properties of trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate?
trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate has a molecular weight of 283.17 g/mol, XLogP of -12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[3-(carboxylatomethyl)-5-methanidyl-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 58730168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).