1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium

C48H104N4+4 — CID 167542439

IUPAC1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium
SMILESCC[N+]1(C)C(C)C(C)C(C)C(C)C1C.CC[N+]1(C)C(C)C(C)CC(C)C1C.CC[N+]1(C)C(C)CCC(C)C1C.CC[N+]1(C)CC(C)C(C)C(C)C1C
InChIInChI=1S/C13H28N.2C12H26N.C11H24N/c1-8-14(7)12(5)10(3)9(2)11(4)13(14)6;1-7-13(6)8-9(2)10(3)11(4)12(13)5;1-7-13(6)11(4)9(2)8-10(3)12(13)5;1-6-12(5)10(3)8-7-9(2)11(12)4/h9-13H,8H2,1-7H3;2*9-12H,7-8H2,1-6H3;9-11H,6-8H2,1-5H3/q4*+1
InChIKeyBJFQQCTUEXRWPI-UHFFFAOYSA-N
MW737.39 g/mol
LogP11.48
Rot. Bonds4

About 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium

1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium (PubChem CID 167542439) has the molecular formula C48H104N4+4 and a molecular weight of 737.39 g/mol. Its IUPAC name is 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium.

Molecular Properties

Compound Name1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium
PubChem CID167542439
Molecular FormulaC48H104N4+4
Molecular Weight737.39 g/mol
Exact Mass736.82
IUPAC Name1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium
SMILESCC[N+]1(C)C(C)C(C)C(C)C(C)C1C.CC[N+]1(C)C(C)C(C)CC(C)C1C.CC[N+]1(C)C(C)CCC(C)C1C.CC[N+]1(C)CC(C)C(C)C(C)C1C
InChIInChI=1S/C13H28N.2C12H26N.C11H24N/c1-8-14(7)12(5)10(3)9(2)11(4)13(14)6;1-7-13(6)8-9(2)10(3)11(4)12(13)5;1-7-13(6)11(4)9(2)8-10(3)12(13)5;1-6-12(5)10(3)8-7-9(2)11(12)4/h9-13H,8H2,1-7H3;2*9-12H,7-8H2,1-6H3;9-11H,6-8H2,1-5H3/q4*+1
InChIKeyBJFQQCTUEXRWPI-UHFFFAOYSA-N
XLogP11.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.39
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium?
The IUPAC name of 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium (CID 167542439) is 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium.
What is the SMILES notation for 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium?
The canonical SMILES for 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium is CC[N+]1(C)C(C)C(C)C(C)C(C)C1C.CC[N+]1(C)C(C)C(C)CC(C)C1C.CC[N+]1(C)C(C)CCC(C)C1C.CC[N+]1(C)CC(C)C(C)C(C)C1C.
What is the InChIKey of 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium?
The InChIKey is BJFQQCTUEXRWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N.2C12H26N.C11H24N/c1-8-14(7)12(5)10(3)9(2)11(4)13(14)6;1-7-13(6)8-9(2)10(3)11(4)12(13)5;1-7-13(6)11(4)9(2)8-10(3)12(13)5;1-6-12(5)10(3)8-7-9(2)11(12)4/h9-13H,8H2,1-7H3;2*9-12H,7-8H2,1-6H3;9-11H,6-8H2,1-5H3/q4*+1.
What are the key properties of 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium?
1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium has a molecular weight of 737.39 g/mol, XLogP of 11.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,2,3,4,5,6-hexamethylpiperidin-1-ium;1-ethyl-1,2,3,4,5-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,5,6-pentamethylpiperidin-1-ium;1-ethyl-1,2,3,6-tetramethylpiperidin-1-ium is sourced from PubChem (CID 167542439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).