trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide

C16H32I2N2 — CID 24837965

IUPACtrimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide
SMILESC[N+](C)(C)CC[N+]1(C)CC2C3CCC(CC3)C2C1.[I-].[I-]
InChIInChI=1S/C16H32N2.2HI/c1-17(2,3)9-10-18(4)11-15-13-5-6-14(8-7-13)16(15)12-18;;/h13-16H,5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWIJCSKAEJXTLMQ-UHFFFAOYSA-L
MW506.25 g/mol
LogP-3.79
Rot. Bonds3

About trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide

trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide (PubChem CID 24837965) has the molecular formula C16H32I2N2 and a molecular weight of 506.25 g/mol. Its IUPAC name is trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide
PubChem CID24837965
Molecular FormulaC16H32I2N2
Molecular Weight506.25 g/mol
Exact Mass506.07
IUPAC Nametrimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide
SMILESC[N+](C)(C)CC[N+]1(C)CC2C3CCC(CC3)C2C1.[I-].[I-]
InChIInChI=1S/C16H32N2.2HI/c1-17(2,3)9-10-18(4)11-15-13-5-6-14(8-7-13)16(15)12-18;;/h13-16H,5-12H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyWIJCSKAEJXTLMQ-UHFFFAOYSA-L
XLogP-3.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.25
LogP ≤ 5-3.79
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-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide (CID 24837965) is trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide is C[N+](C)(C)CC[N+]1(C)CC2C3CCC(CC3)C2C1.[I-].[I-].
What is the InChIKey of trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide?
The InChIKey is WIJCSKAEJXTLMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H32N2.2HI/c1-17(2,3)9-10-18(4)11-15-13-5-6-14(8-7-13)16(15)12-18;;/h13-16H,5-12H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide?
trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide has a molecular weight of 506.25 g/mol, XLogP of -3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(4-methyl-4-azoniatricyclo[5.2.2.02,6]undecan-4-yl)ethyl]azanium diiodide is sourced from PubChem (CID 24837965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).