3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide

C14H32Br2N2O — CID 3030689

IUPAC3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCCOCC1CCCC[N+]1(C)C.[Br-].[Br-]
InChIInChI=1S/C14H32N2O.2BrH/c1-15(2,3)10-8-12-17-13-14-9-6-7-11-16(14,4)5;;/h14H,6-13H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJVSWZLMNNHCSLU-UHFFFAOYSA-L
MW404.23 g/mol
LogP-4.26
Rot. Bonds6

About 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide

3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide (PubChem CID 3030689) has the molecular formula C14H32Br2N2O and a molecular weight of 404.23 g/mol. Its IUPAC name is 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide.

Molecular Properties

Compound Name3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide
PubChem CID3030689
Molecular FormulaC14H32Br2N2O
Molecular Weight404.23 g/mol
Exact Mass402.09
IUPAC Name3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCCOCC1CCCC[N+]1(C)C.[Br-].[Br-]
InChIInChI=1S/C14H32N2O.2BrH/c1-15(2,3)10-8-12-17-13-14-9-6-7-11-16(14,4)5;;/h14H,6-13H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJVSWZLMNNHCSLU-UHFFFAOYSA-L
XLogP-4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 5-4.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide?
The IUPAC name of 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide (CID 3030689) is 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide.
What is the SMILES notation for 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide?
The canonical SMILES for 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide is C[N+](C)(C)CCCOCC1CCCC[N+]1(C)C.[Br-].[Br-].
What is the InChIKey of 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide?
The InChIKey is JVSWZLMNNHCSLU-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H32N2O.2BrH/c1-15(2,3)10-8-12-17-13-14-9-6-7-11-16(14,4)5;;/h14H,6-13H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide?
3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide has a molecular weight of 404.23 g/mol, XLogP of -4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dimethylpiperidin-1-ium-2-yl)methoxy]propyl-trimethylazanium dibromide is sourced from PubChem (CID 3030689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).