trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide

C13H28IN2+ — CID 54606026

IUPACtrimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide
SMILESC[N+](C)(C)CCC[N+]1(C)CC2CCC2C1.[I-]
InChIInChI=1S/C13H28N2.HI/c1-14(2,3)8-5-9-15(4)10-12-6-7-13(12)11-15;/h12-13H,5-11H2,1-4H3;1H/q+2;/p-1
InChIKeyISLGEQPPSOOFQB-UHFFFAOYSA-M
MW339.29 g/mol
LogP-1.43
Rot. Bonds4

About trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide

trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide (PubChem CID 54606026) has the molecular formula C13H28IN2+ and a molecular weight of 339.29 g/mol. Its IUPAC name is trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide
PubChem CID54606026
Molecular FormulaC13H28IN2+
Molecular Weight339.29 g/mol
Exact Mass339.13
IUPAC Nametrimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide
SMILESC[N+](C)(C)CCC[N+]1(C)CC2CCC2C1.[I-]
InChIInChI=1S/C13H28N2.HI/c1-14(2,3)8-5-9-15(4)10-12-6-7-13(12)11-15;/h12-13H,5-11H2,1-4H3;1H/q+2;/p-1
InChIKeyISLGEQPPSOOFQB-UHFFFAOYSA-M
XLogP-1.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 5-1.43
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 trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide?
The IUPAC name of trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide (CID 54606026) is trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide is C[N+](C)(C)CCC[N+]1(C)CC2CCC2C1.[I-].
What is the InChIKey of trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide?
The InChIKey is ISLGEQPPSOOFQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28N2.HI/c1-14(2,3)8-5-9-15(4)10-12-6-7-13(12)11-15;/h12-13H,5-11H2,1-4H3;1H/q+2;/p-1.
What are the key properties of trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide?
trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide has a molecular weight of 339.29 g/mol, XLogP of -1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(3-methyl-3-azoniabicyclo[3.2.0]heptan-3-yl)propyl]azanium iodide is sourced from PubChem (CID 54606026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).