2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate

C14H20N2O8-2 — CID 3313383

IUPAC2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate
SMILESO=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C14H22N2O8/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)/p-2
InChIKeyFCKYPQBAHLOOJQ-UHFFFAOYSA-L
MW344.32 g/mol
LogP-8.93
Rot. Bonds10

About 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate

2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate (PubChem CID 3313383) has the molecular formula C14H20N2O8-2 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate
PubChem CID3313383
Molecular FormulaC14H20N2O8-2
Molecular Weight344.32 g/mol
Exact Mass344.12
IUPAC Name2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate
SMILESO=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C14H22N2O8/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)/p-2
InChIKeyFCKYPQBAHLOOJQ-UHFFFAOYSA-L
XLogP-8.93
TPSA169.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-8.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[cyclohexyl-[(4-methylphenyl)methyl]azaniumyl]acetate
CID 39361489
tricyclopentylsulfanium acetate
CID 162329415
3-[cyclohexyl(ethyl)azaniumyl]propanoate
CID 42307541
sodium 3-cyclopentylpropanoate
CID 162201470
2-(cyclopentylazaniumyl)acetate
CID 36691364
2-ethylcyclohexane-1-thiol acetate
CID 22215884
CID 171703364
CID 171703364
bis(cyclohexane-1,2-diamine);oxalate;platinum(4+)
CID 173119560
tetrasodium;2-[[2-[bis(carboxylatomethyl)amino]cyclohexyl]-(carboxylatomethyl)amino]acetate
CID 10455576
(1R,8R)-bicyclo[6.1.0]nonane-9,9-dicarboxylate
CID 7057615
2-(dimethylazaniumyl)cyclopentane-1-carboxylate
CID 140922658
cyclopentanecarboxylate;tris(2-hydroxyethyl)azanium
CID 158170706

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate?
The IUPAC name of 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate (CID 3313383) is 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate.
What is the SMILES notation for 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate?
The canonical SMILES for 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate is O=C([O-])C[NH+](CC(=O)[O-])C1CCCCC1[NH+](CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate?
The InChIKey is FCKYPQBAHLOOJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H22N2O8/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)/p-2.
What are the key properties of 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate?
2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate has a molecular weight of 344.32 g/mol, XLogP of -8.93, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxylatomethyl)azaniumyl]cyclohexyl]-(carboxylatomethyl)azaniumyl]acetate is sourced from PubChem (CID 3313383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).