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

C19H30NO6+ — CID 91027524

IUPAC(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-methylazanium
SMILESCC[N+](C)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C19H29NO6/c1-3-20(2,19(17(23)24)11-13-5-7-15(19)26-13)9-8-18(16(21)22)10-12-4-6-14(18)25-12/h12-15H,3-11H2,1-2H3,(H-,21,22,23,24)/p+1
InChIKeyLGWHTRYZIGEDFI-UHFFFAOYSA-O
MW368.45 g/mol
LogP1.64
Rot. Bonds7

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

(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-methylazanium (PubChem CID 91027524) has the molecular formula C19H30NO6+ and a molecular weight of 368.45 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-methylazanium.

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-methylazanium
PubChem CID91027524
Molecular FormulaC19H30NO6+
Molecular Weight368.45 g/mol
Exact Mass368.21
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-methylazanium
SMILESCC[N+](C)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C19H29NO6/c1-3-20(2,19(17(23)24)11-13-5-7-15(19)26-13)9-8-18(16(21)22)10-12-4-6-14(18)25-12/h12-15H,3-11H2,1-2H3,(H-,21,22,23,24)/p+1
InChIKeyLGWHTRYZIGEDFI-UHFFFAOYSA-O
XLogP1.64
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylazanium 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-methylazanium?
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-methylazanium (CID 91027524) is (2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-methylazanium.
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-methylazanium?
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-methylazanium is CC[N+](C)(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-methylazanium?
The InChIKey is LGWHTRYZIGEDFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H29NO6/c1-3-20(2,19(17(23)24)11-13-5-7-15(19)26-13)9-8-18(16(21)22)10-12-4-6-14(18)25-12/h12-15H,3-11H2,1-2H3,(H-,21,22,23,24)/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-methylazanium?
(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethyl-methylazanium has a molecular weight of 368.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-methylazanium is sourced from PubChem (CID 91027524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).