bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium

C12H22NO6+ — CID 173462479

IUPACbis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium
SMILESO=C(O)C(O)C[NH+](CC(O)C(=O)O)C1CCCCC1
InChIInChI=1S/C12H21NO6/c14-9(11(16)17)6-13(7-10(15)12(18)19)8-4-2-1-3-5-8/h8-10,14-15H,1-7H2,(H,16,17)(H,18,19)/p+1
InChIKeyQOVAKHGOQPSNDI-UHFFFAOYSA-O
MW276.31 g/mol
LogP-1.90
Rot. Bonds7

About bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium

bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium (PubChem CID 173462479) has the molecular formula C12H22NO6+ and a molecular weight of 276.31 g/mol. Its IUPAC name is bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium.

Molecular Properties

Compound Namebis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium
PubChem CID173462479
Molecular FormulaC12H22NO6+
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Namebis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium
SMILESO=C(O)C(O)C[NH+](CC(O)C(=O)O)C1CCCCC1
InChIInChI=1S/C12H21NO6/c14-9(11(16)17)6-13(7-10(15)12(18)19)8-4-2-1-3-5-8/h8-10,14-15H,1-7H2,(H,16,17)(H,18,19)/p+1
InChIKeyQOVAKHGOQPSNDI-UHFFFAOYSA-O
XLogP-1.90
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-1.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium?
The IUPAC name of bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium (CID 173462479) is bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium.
What is the SMILES notation for bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium?
The canonical SMILES for bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium is O=C(O)C(O)C[NH+](CC(O)C(=O)O)C1CCCCC1.
What is the InChIKey of bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium?
The InChIKey is QOVAKHGOQPSNDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21NO6/c14-9(11(16)17)6-13(7-10(15)12(18)19)8-4-2-1-3-5-8/h8-10,14-15H,1-7H2,(H,16,17)(H,18,19)/p+1.
What are the key properties of bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium?
bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium has a molecular weight of 276.31 g/mol, XLogP of -1.90, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxy-2-hydroxyethyl)-cyclohexylazanium is sourced from PubChem (CID 173462479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).