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Trimethidinium

C17H36N2+2 — CID 26484

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtrimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium
SMILESCC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C
InChIInChI=1S/C17H36N2/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6/h15H,8-14H2,1-7H3/q+2
InChIKeyGPUGLFZXYGTLBI-UHFFFAOYSA-N
MW268.49 g/mol
LogP2.99
Rot. Bonds4

About Trimethidinium

Trimethidinium (PubChem CID 26484) has the molecular formula C17H36N2+2 and a molecular weight of 268.49 g/mol. Its IUPAC name is trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium.

Molecular Properties

Compound NameTrimethidinium
PubChem CID26484
Molecular FormulaC17H36N2+2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Nametrimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium
SMILESCC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C
InChIInChI=1S/C17H36N2/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6/h15H,8-14H2,1-7H3/q+2
InChIKeyGPUGLFZXYGTLBI-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-Azoniabicyclo(3.2.1)octane, 1,3,3,8,8-pentamethyl-, iodide
CID 13659
(R)-3-(2-Cyclohexyl-ethyl)-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 10106826
(S)-3-(2-Cyclohexyl-ethyl)-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 10264753
(S)-3-(3-Cyclohexyl-propyl)-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 22875693
(R)-3-Cyclohexylmethyl-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 22875688
(S)-3-(4-Cyclohexyl-butyl)-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 22875695

Frequently Asked Questions

What is the IUPAC name of Trimethidinium?
The IUPAC name of Trimethidinium (CID 26484) is trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium.
What is the SMILES notation for Trimethidinium?
The canonical SMILES for Trimethidinium is CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.
What is the InChIKey of Trimethidinium?
The InChIKey is GPUGLFZXYGTLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6/h15H,8-14H2,1-7H3/q+2.
What are the key properties of Trimethidinium?
Trimethidinium has a molecular weight of 268.49 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for Trimethidinium is sourced from PubChem (CID 26484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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