trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium

C17H36N2+2 — CID 26484

💊View drug profile → trimethidinium
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 trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium

trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium (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 Nametrimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium
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'}

Analyze trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(S)-3-(2-Cyclopentyl-ethyl)-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 44313729
(S)-3-(2-Cyclooctyl-ethyl)-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 44313811
(S)-3-(2-Cycloheptyl-ethyl)-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 44313813
3-Ethyl-1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octane
CID 16187412
3,3-Diethyl-1,8,8-trimethyl-3-azoniabicyclo[3.2.1]octane
CID 16187413
(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
(S)-3-Cyclohexylmethyl-1,8,8-trimethyl-3-aza-bicyclo[3.2.1]octane
CID 44313623

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium?
The IUPAC name of trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium (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 trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium?
The canonical SMILES for trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium is CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.
What is the InChIKey of trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium?
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 trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium?
trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium 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 trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium is sourced from PubChem (CID 26484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).