2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide

C12H28I2N2 — CID 3048281

IUPAC2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide
SMILESC[N+](C)(C)CCC1CC[N+](C)(C)CC1.[I-].[I-]
InChIInChI=1S/C12H28N2.2HI/c1-13(2,3)9-6-12-7-10-14(4,5)11-8-12;;/h12H,6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyLWVTVUWDPRDWKX-UHFFFAOYSA-L
MW454.18 g/mol
LogP-4.42
Rot. Bonds3

About 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide

2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide (PubChem CID 3048281) has the molecular formula C12H28I2N2 and a molecular weight of 454.18 g/mol. Its IUPAC name is 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide.

Molecular Properties

Compound Name2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide
PubChem CID3048281
Molecular FormulaC12H28I2N2
Molecular Weight454.18 g/mol
Exact Mass454.03
IUPAC Name2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide
SMILESC[N+](C)(C)CCC1CC[N+](C)(C)CC1.[I-].[I-]
InChIInChI=1S/C12H28N2.2HI/c1-13(2,3)9-6-12-7-10-14(4,5)11-8-12;;/h12H,6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyLWVTVUWDPRDWKX-UHFFFAOYSA-L
XLogP-4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.18
LogP ≤ 5-4.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide?
The IUPAC name of 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide (CID 3048281) is 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide.
What is the SMILES notation for 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide?
The canonical SMILES for 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide is C[N+](C)(C)CCC1CC[N+](C)(C)CC1.[I-].[I-].
What is the InChIKey of 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide?
The InChIKey is LWVTVUWDPRDWKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H28N2.2HI/c1-13(2,3)9-6-12-7-10-14(4,5)11-8-12;;/h12H,6-11H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide?
2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide has a molecular weight of 454.18 g/mol, XLogP of -4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl-trimethylazanium diiodide is sourced from PubChem (CID 3048281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).