trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate

C14H19N2Na3O8 — CID 56842610

IUPACtrisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])C1CCCCC1N(CC(=O)[O-])CC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H22N2O8.3Na/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;;;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;/q;3*+1/p-3
InChIKeyYFTBBRKYHNWCBB-UHFFFAOYSA-K
MW412.28 g/mol
LogP-13.75
Rot. Bonds10

About trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate

trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate (PubChem CID 56842610) has the molecular formula C14H19N2Na3O8 and a molecular weight of 412.28 g/mol. Its IUPAC name is trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate.

Molecular Properties

Compound Nametrisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate
PubChem CID56842610
Molecular FormulaC14H19N2Na3O8
Molecular Weight412.28 g/mol
Exact Mass412.08
IUPAC Nametrisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate
SMILESO=C([O-])CN(CC(=O)[O-])C1CCCCC1N(CC(=O)[O-])CC(=O)O.[Na+].[Na+].[Na+]
InChIInChI=1S/C14H22N2O8.3Na/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;;;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;/q;3*+1/p-3
InChIKeyYFTBBRKYHNWCBB-UHFFFAOYSA-K
XLogP-13.75
TPSA164.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 5-13.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid
CID 10213
trans-1,2-Diaminocyclohexane-N,N,N',N'-tetraacetic acid
CID 2723845
Glycine, N,N'-1,2-cyclohexanediylbis[N-(carboxymethyl)-, sodium salt (1:2)
CID 24230
Cyclohexane-1,2-diamine-N,N,N',N'-tetraacetic acid monohydrate, trans-
CID 2723844
Glycine, N,N'-cyclohexanediylbis(N-(carboxymethyl)-, calcium sodium salt (1:1:2)
CID 168995
Disodium 2,2'-({2-[bis(carboxymethyl)amino]cyclohexyl}azanediyl)diacetate
CID 138400121
2-[2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 44345186
trans-((N,N'-Cyclohexane-1,2-diylbis(N-(carboxymethyl)glycinato))(4-)-N,N',O,O',ON,ON')cuprate(2-)
CID 88011
Glycine, N,N'-1,2-cyclohexanediylbis(N-(carboxymethyl)-, magnesium sodium salt (1:1:2)
CID 113230
2,2',2'',2'''-(Cyclohexane-1,2-diyldinitrilo)tetraacetic acid--water (1/1)
CID 18674933
n-(Cyclohexyl)iminodiacetic acid
CID 20147076
Palladium cyclohexanediaminetetraacetic acid
CID 85893

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate?
The IUPAC name of trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate (CID 56842610) is trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate.
What is the SMILES notation for trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate?
The canonical SMILES for trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate is O=C([O-])CN(CC(=O)[O-])C1CCCCC1N(CC(=O)[O-])CC(=O)O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate?
The InChIKey is YFTBBRKYHNWCBB-UHFFFAOYSA-K. The full InChI is InChI=1S/C14H22N2O8.3Na/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24;;;/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate?
trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate has a molecular weight of 412.28 g/mol, XLogP of -13.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetate is sourced from PubChem (CID 56842610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).