3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide

C28H58Br2N2O2 — CID 3056630

IUPAC3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide
SMILESC[N+]1(C)CCCC(OCCCCCCCCCCCCCCOC2CCC[N+](C)(C)C2)C1.[Br-].[Br-]
InChIInChI=1S/C28H58N2O2.2BrH/c1-29(2)21-17-19-27(25-29)31-23-15-13-11-9-7-5-6-8-10-12-14-16-24-32-28-20-18-22-30(3,4)26-28;;/h27-28H,5-26H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWBZPQFFLSNGHDC-UHFFFAOYSA-L
MW614.59 g/mol
LogP0.19
Rot. Bonds17

About 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide

3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide (PubChem CID 3056630) has the molecular formula C28H58Br2N2O2 and a molecular weight of 614.59 g/mol. Its IUPAC name is 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide.

Molecular Properties

Compound Name3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide
PubChem CID3056630
Molecular FormulaC28H58Br2N2O2
Molecular Weight614.59 g/mol
Exact Mass612.29
IUPAC Name3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide
SMILESC[N+]1(C)CCCC(OCCCCCCCCCCCCCCOC2CCC[N+](C)(C)C2)C1.[Br-].[Br-]
InChIInChI=1S/C28H58N2O2.2BrH/c1-29(2)21-17-19-27(25-29)31-23-15-13-11-9-7-5-6-8-10-12-14-16-24-32-28-20-18-22-30(3,4)26-28;;/h27-28H,5-26H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWBZPQFFLSNGHDC-UHFFFAOYSA-L
XLogP0.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.59
LogP ≤ 50.19
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-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide?
The IUPAC name of 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide (CID 3056630) is 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide.
What is the SMILES notation for 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide?
The canonical SMILES for 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide is C[N+]1(C)CCCC(OCCCCCCCCCCCCCCOC2CCC[N+](C)(C)C2)C1.[Br-].[Br-].
What is the InChIKey of 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide?
The InChIKey is WBZPQFFLSNGHDC-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H58N2O2.2BrH/c1-29(2)21-17-19-27(25-29)31-23-15-13-11-9-7-5-6-8-10-12-14-16-24-32-28-20-18-22-30(3,4)26-28;;/h27-28H,5-26H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide?
3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide has a molecular weight of 614.59 g/mol, XLogP of 0.19, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[14-(1,1-dimethylpiperidin-1-ium-3-yl)oxytetradecoxy]-1,1-dimethylpiperidin-1-ium dibromide is sourced from PubChem (CID 3056630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).