trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium

C16H30N+ — CID 68771461

IUPACtrimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
SMILESC=CC(C)(C1C(C)=CCCC1(C)C)[N+](C)(C)C
InChIInChI=1S/C16H30N/c1-9-16(5,17(6,7)8)14-13(2)11-10-12-15(14,3)4/h9,11,14H,1,10,12H2,2-8H3/q+1
InChIKeyHXKDKNBTWVNTCV-UHFFFAOYSA-N
MW236.42 g/mol
LogP4.02
Rot. Bonds3

About trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium

trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium (PubChem CID 68771461) has the molecular formula C16H30N+ and a molecular weight of 236.42 g/mol. Its IUPAC name is trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
PubChem CID68771461
Molecular FormulaC16H30N+
Molecular Weight236.42 g/mol
Exact Mass236.24
IUPAC Nametrimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium
SMILESC=CC(C)(C1C(C)=CCCC1(C)C)[N+](C)(C)C
InChIInChI=1S/C16H30N/c1-9-16(5,17(6,7)8)14-13(2)11-10-12-15(14,3)4/h9,11,14H,1,10,12H2,2-8H3/q+1
InChIKeyHXKDKNBTWVNTCV-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N,N,1-tetramethyl-3-(2,6,6-trimethyl-2-cyclohexenyl)-2-propenylammonium iodide
CID 68131438
N-(2-fluoroethyl)-N,1,4-trimethyl-4-propan-2-ylcyclohex-2-en-1-amine
CID 134375785
(1S,2S,5S)-N,N,4,6,6-pentamethylbicyclo[3.1.1]hept-3-en-2-amine
CID 253067
N,N,2,6,6-pentamethylbicyclo[3.1.1]hept-3-en-2-amine
CID 253069
4-but-3-enyl-1,2,2,6,6-pentamethyl-3H-pyridine
CID 11106572
trimethyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium bromide
CID 21502453
trimethyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium iodide
CID 21502459
heptyl-dimethyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium iodide
CID 21502505
trimethyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium chloride
CID 21502513
1-[1-Methyl-3-(2,6,6-trimethyl-2-cyclohexenyl)-2(trans)-propenyl]piperidine
CID 21502519
dimethyl-octyl-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium iodide
CID 21502540
1-[4-(2,6,6-Trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]piperidine
CID 53740126

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
The IUPAC name of trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium (CID 68771461) is trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium.
What is the SMILES notation for trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
The canonical SMILES for trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium is C=CC(C)(C1C(C)=CCCC1(C)C)[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
The InChIKey is HXKDKNBTWVNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N/c1-9-16(5,17(6,7)8)14-13(2)11-10-12-15(14,3)4/h9,11,14H,1,10,12H2,2-8H3/q+1.
What are the key properties of trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium?
trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium has a molecular weight of 236.42 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-yl]azanium is sourced from PubChem (CID 68771461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).