3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane

C20H24ClN2O2+ — CID 178060225

IUPAC3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane
SMILESCC.CC1(c2ccc(Cl)cn2)Oc2cccc(C3C[N+]4(C)CC34)c2O1
InChIInChI=1S/C18H18ClN2O2.C2H6/c1-18(16-7-6-11(19)8-20-16)22-15-5-3-4-12(17(15)23-18)13-9-21(2)10-14(13)21;1-2/h3-8,13-14H,9-10H2,1-2H3;1-2H3/q+1;
InChIKeyATPPJCOYDWRCPP-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.33
Rot. Bonds2

About 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane

3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane (PubChem CID 178060225) has the molecular formula C20H24ClN2O2+ and a molecular weight of 359.88 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane.

Molecular Properties

Compound Name3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane
PubChem CID178060225
Molecular FormulaC20H24ClN2O2+
Molecular Weight359.88 g/mol
Exact Mass359.15
IUPAC Name3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane
SMILESCC.CC1(c2ccc(Cl)cn2)Oc2cccc(C3C[N+]4(C)CC34)c2O1
InChIInChI=1S/C18H18ClN2O2.C2H6/c1-18(16-7-6-11(19)8-20-16)22-15-5-3-4-12(17(15)23-18)13-9-21(2)10-14(13)21;1-2/h3-8,13-14H,9-10H2,1-2H3;1-2H3/q+1;
InChIKeyATPPJCOYDWRCPP-UHFFFAOYSA-N
XLogP4.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane?
The IUPAC name of 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane (CID 178060225) is 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane.
What is the SMILES notation for 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane?
The canonical SMILES for 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane is CC.CC1(c2ccc(Cl)cn2)Oc2cccc(C3C[N+]4(C)CC34)c2O1.
What is the InChIKey of 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane?
The InChIKey is ATPPJCOYDWRCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN2O2.C2H6/c1-18(16-7-6-11(19)8-20-16)22-15-5-3-4-12(17(15)23-18)13-9-21(2)10-14(13)21;1-2/h3-8,13-14H,9-10H2,1-2H3;1-2H3/q+1;.
What are the key properties of 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane?
3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane has a molecular weight of 359.88 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-1-methyl-1-azoniabicyclo[2.1.0]pentane;ethane is sourced from PubChem (CID 178060225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).