5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane

C71H170N8+8 — CID 161337422

IUPAC5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane
SMILESC.C.C.C.C.C.C.C.C1CC[N+]2(C1)CCCC2.C1CC[N+]2(CC1)CCCCC2.CC[N+]1(C)CCCC1.CC[N+]1(C)CCCCC1.CC[N+]1(CC)CCCC1.CC[N+]1(CC)CCCCC1.C[N+]1(C)CCCC1.C[N+]1(C)CCCCC1
InChIInChI=1S/C10H20N.C9H20N.C8H16N.2C8H18N.2C7H16N.C6H14N.8CH4/c1-3-7-11(8-4-1)9-5-2-6-10-11;1-3-10(4-2)8-6-5-7-9-10;1-2-6-9(5-1)7-3-4-8-9;1-3-9(2)7-5-4-6-8-9;1-3-9(4-2)7-5-6-8-9;1-8(2)6-4-3-5-7-8;1-3-8(2)6-4-5-7-8;1-7(2)5-3-4-6-7;;;;;;;;/h1-10H2;3-9H2,1-2H3;1-8H2;2*3-8H2,1-2H3;2*3-7H2,1-2H3;3-6H2,1-2H3;8*1H4/q8*+1;;;;;;;;
InChIKeyIEGWURFNKKHOLU-UHFFFAOYSA-N
MW1136.20 g/mol
LogP17.30
Rot. Bonds6

About 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane

5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane (PubChem CID 161337422) has the molecular formula C71H170N8+8 and a molecular weight of 1136.20 g/mol. Its IUPAC name is 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane.

Molecular Properties

Compound Name5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane
PubChem CID161337422
Molecular FormulaC71H170N8+8
Molecular Weight1136.20 g/mol
Exact Mass1135.35
IUPAC Name5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane
SMILESC.C.C.C.C.C.C.C.C1CC[N+]2(C1)CCCC2.C1CC[N+]2(CC1)CCCCC2.CC[N+]1(C)CCCC1.CC[N+]1(C)CCCCC1.CC[N+]1(CC)CCCC1.CC[N+]1(CC)CCCCC1.C[N+]1(C)CCCC1.C[N+]1(C)CCCCC1
InChIInChI=1S/C10H20N.C9H20N.C8H16N.2C8H18N.2C7H16N.C6H14N.8CH4/c1-3-7-11(8-4-1)9-5-2-6-10-11;1-3-10(4-2)8-6-5-7-9-10;1-2-6-9(5-1)7-3-4-8-9;1-3-9(2)7-5-4-6-8-9;1-3-9(4-2)7-5-6-8-9;1-8(2)6-4-3-5-7-8;1-3-8(2)6-4-5-7-8;1-7(2)5-3-4-6-7;;;;;;;;/h1-10H2;3-9H2,1-2H3;1-8H2;2*3-8H2,1-2H3;2*3-7H2,1-2H3;3-6H2,1-2H3;8*1H4/q8*+1;;;;;;;;
InChIKeyIEGWURFNKKHOLU-UHFFFAOYSA-N
XLogP17.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001136.20
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane?
The IUPAC name of 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane (CID 161337422) is 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane.
What is the SMILES notation for 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane?
The canonical SMILES for 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane is C.C.C.C.C.C.C.C.C1CC[N+]2(C1)CCCC2.C1CC[N+]2(CC1)CCCCC2.CC[N+]1(C)CCCC1.CC[N+]1(C)CCCCC1.CC[N+]1(CC)CCCC1.CC[N+]1(CC)CCCCC1.C[N+]1(C)CCCC1.C[N+]1(C)CCCCC1.
What is the InChIKey of 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane?
The InChIKey is IEGWURFNKKHOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N.C9H20N.C8H16N.2C8H18N.2C7H16N.C6H14N.8CH4/c1-3-7-11(8-4-1)9-5-2-6-10-11;1-3-10(4-2)8-6-5-7-9-10;1-2-6-9(5-1)7-3-4-8-9;1-3-9(2)7-5-4-6-8-9;1-3-9(4-2)7-5-6-8-9;1-8(2)6-4-3-5-7-8;1-3-8(2)6-4-5-7-8;1-7(2)5-3-4-6-7;;;;;;;;/h1-10H2;3-9H2,1-2H3;1-8H2;2*3-8H2,1-2H3;2*3-7H2,1-2H3;3-6H2,1-2H3;8*1H4/q8*+1;;;;;;;;.
What are the key properties of 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane?
5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane has a molecular weight of 1136.20 g/mol, XLogP of 17.30, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azoniaspiro[4.4]nonane;6-azoniaspiro[5.5]undecane;1,1-diethylpiperidin-1-ium;1,1-diethylpyrrolidin-1-ium;1,1-dimethylpiperidin-1-ium;1,1-dimethylpyrrolidin-1-ium;1-ethyl-1-methylpiperidin-1-ium;1-ethyl-1-methylpyrrolidin-1-ium;methane is sourced from PubChem (CID 161337422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).