3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium

C24H50N2O2+2 — CID 155569821

IUPAC3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCCC(OCCCCCCCCCCOC2CCC[N+](C)(C)C2)C1
InChIInChI=1S/C24H50N2O2/c1-25(2)17-13-15-23(21-25)27-19-11-9-7-5-6-8-10-12-20-28-24-16-14-18-26(3,4)22-24/h23-24H,5-22H2,1-4H3/q+2
InChIKeyHIVCKBXBWGEICD-UHFFFAOYSA-N
MW398.68 g/mol
LogP4.62
Rot. Bonds13

About 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium

3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium (PubChem CID 155569821) has the molecular formula C24H50N2O2+2 and a molecular weight of 398.68 g/mol. Its IUPAC name is 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound Name3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium
PubChem CID155569821
Molecular FormulaC24H50N2O2+2
Molecular Weight398.68 g/mol
Exact Mass398.39
IUPAC Name3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C)CCCC(OCCCCCCCCCCOC2CCC[N+](C)(C)C2)C1
InChIInChI=1S/C24H50N2O2/c1-25(2)17-13-15-23(21-25)27-19-11-9-7-5-6-8-10-12-20-28-24-16-14-18-26(3,4)22-24/h23-24H,5-22H2,1-4H3/q+2
InChIKeyHIVCKBXBWGEICD-UHFFFAOYSA-N
XLogP4.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium?
The IUPAC name of 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium (CID 155569821) is 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium?
The canonical SMILES for 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium is C[N+]1(C)CCCC(OCCCCCCCCCCOC2CCC[N+](C)(C)C2)C1.
What is the InChIKey of 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium?
The InChIKey is HIVCKBXBWGEICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N2O2/c1-25(2)17-13-15-23(21-25)27-19-11-9-7-5-6-8-10-12-20-28-24-16-14-18-26(3,4)22-24/h23-24H,5-22H2,1-4H3/q+2.
What are the key properties of 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium?
3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium has a molecular weight of 398.68 g/mol, XLogP of 4.62, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(1,1-dimethylpiperidin-1-ium-3-yl)oxydecoxy]-1,1-dimethylpiperidin-1-ium is sourced from PubChem (CID 155569821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).