11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane

C19H28NO4+ — CID 174195413

IUPAC11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane
SMILESCOC1CC2C3OC(C)(OC)OC3C(C1)[N+]2(C)Cc1ccccc1
InChIInChI=1S/C19H28NO4/c1-19(22-4)23-17-15-10-14(21-3)11-16(18(17)24-19)20(15,2)12-13-8-6-5-7-9-13/h5-9,14-18H,10-12H2,1-4H3/q+1
InChIKeyITLGLFVBIRPSLY-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.30
Rot. Bonds4

About 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane

11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane (PubChem CID 174195413) has the molecular formula C19H28NO4+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane.

Molecular Properties

Compound Name11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane
PubChem CID174195413
Molecular FormulaC19H28NO4+
Molecular Weight334.44 g/mol
Exact Mass334.20
IUPAC Name11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane
SMILESCOC1CC2C3OC(C)(OC)OC3C(C1)[N+]2(C)Cc1ccccc1
InChIInChI=1S/C19H28NO4/c1-19(22-4)23-17-15-10-14(21-3)11-16(18(17)24-19)20(15,2)12-13-8-6-5-7-9-13/h5-9,14-18H,10-12H2,1-4H3/q+1
InChIKeyITLGLFVBIRPSLY-UHFFFAOYSA-N
XLogP2.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane?
The IUPAC name of 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane (CID 174195413) is 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane.
What is the SMILES notation for 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane?
The canonical SMILES for 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane is COC1CC2C3OC(C)(OC)OC3C(C1)[N+]2(C)Cc1ccccc1.
What is the InChIKey of 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane?
The InChIKey is ITLGLFVBIRPSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO4/c1-19(22-4)23-17-15-10-14(21-3)11-16(18(17)24-19)20(15,2)12-13-8-6-5-7-9-13/h5-9,14-18H,10-12H2,1-4H3/q+1.
What are the key properties of 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane?
11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane has a molecular weight of 334.44 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-4,9-dimethoxy-4,11-dimethyl-3,5-dioxa-11-azoniatricyclo[5.3.1.02,6]undecane is sourced from PubChem (CID 174195413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).