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

C22H36NO6+ — CID 91378471

IUPACbutyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium
SMILESCCCC[N+](CC)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C22H35NO6/c1-3-5-11-23(4-2,22(20(26)27)14-16-7-9-18(22)29-16)12-10-21(19(24)25)13-15-6-8-17(21)28-15/h15-18H,3-14H2,1-2H3,(H-,24,25,26,27)/p+1
InChIKeyCQLWSKXASBUNEQ-UHFFFAOYSA-O
MW410.53 g/mol
LogP2.81
Rot. Bonds10

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

butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium (PubChem CID 91378471) has the molecular formula C22H36NO6+ and a molecular weight of 410.53 g/mol. Its IUPAC name is butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium.

Molecular Properties

Compound Namebutyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium
PubChem CID91378471
Molecular FormulaC22H36NO6+
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Namebutyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium
SMILESCCCC[N+](CC)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2
InChIInChI=1S/C22H35NO6/c1-3-5-11-23(4-2,22(20(26)27)14-16-7-9-18(22)29-16)12-10-21(19(24)25)13-15-6-8-17(21)28-15/h15-18H,3-14H2,1-2H3,(H-,24,25,26,27)/p+1
InChIKeyCQLWSKXASBUNEQ-UHFFFAOYSA-O
XLogP2.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium?
The IUPAC name of butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium (CID 91378471) is butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium.
What is the SMILES notation for butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium?
The canonical SMILES for butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium is CCCC[N+](CC)(CCC1(C(=O)O)CC2CCC1O2)C1(C(=O)O)CC2CCC1O2.
What is the InChIKey of butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium?
The InChIKey is CQLWSKXASBUNEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35NO6/c1-3-5-11-23(4-2,22(20(26)27)14-16-7-9-18(22)29-16)12-10-21(19(24)25)13-15-6-8-17(21)28-15/h15-18H,3-14H2,1-2H3,(H-,24,25,26,27)/p+1.
What are the key properties of butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium?
butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium has a molecular weight of 410.53 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)-[2-(2-carboxy-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]-ethylazanium is sourced from PubChem (CID 91378471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).