(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium

C21H34NO7+ — CID 91386154

IUPAC(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium
SMILESCC[N+](CCOC)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C21H33NO7/c1-3-22(10-11-27-2,21(19(25)26)13-15-5-7-17(21)29-15)9-8-20(18(23)24)12-14-4-6-16(20)28-14/h14-17H,3-13H2,1-2H3,(H-,23,24,25,26)/p+1
InChIKeyDAQLEVANDGILTC-UHFFFAOYSA-O
MW412.50 g/mol
LogP1.66
Rot. Bonds10

About (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium

(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium (PubChem CID 91386154) has the molecular formula C21H34NO7+ and a molecular weight of 412.50 g/mol. Its IUPAC name is (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium.

Molecular Properties

Compound Name(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium
PubChem CID91386154
Molecular FormulaC21H34NO7+
Molecular Weight412.50 g/mol
Exact Mass412.23
IUPAC Name(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium
SMILESCC[N+](CCOC)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C21H33NO7/c1-3-22(10-11-27-2,21(19(25)26)13-15-5-7-17(21)29-15)9-8-20(18(23)24)12-14-4-6-16(20)28-14/h14-17H,3-13H2,1-2H3,(H-,23,24,25,26)/p+1
InChIKeyDAQLEVANDGILTC-UHFFFAOYSA-O
XLogP1.66
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium?
The IUPAC name of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium (CID 91386154) is (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium.
What is the SMILES notation for (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium?
The canonical SMILES for (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium is CC[N+](CCOC)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2.
What is the InChIKey of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium?
The InChIKey is DAQLEVANDGILTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33NO7/c1-3-22(10-11-27-2,21(19(25)26)13-15-5-7-17(21)29-15)9-8-20(18(23)24)12-14-4-6-16(20)28-14/h14-17H,3-13H2,1-2H3,(H-,23,24,25,26)/p+1.
What are the key properties of (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium?
(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium has a molecular weight of 412.50 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-(2-methoxyethyl)azanium is sourced from PubChem (CID 91386154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).