(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium

C15H28NO2+ — CID 56843023

IUPAC(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium
SMILESCC(=O)OC1C([N+](C)(C)C)C2CCC1(C)C2(C)C
InChIInChI=1S/C15H28NO2/c1-10(17)18-13-12(16(5,6)7)11-8-9-15(13,4)14(11,2)3/h11-13H,8-9H2,1-7H3/q+1
InChIKeyJNWZKTOFQIIYHO-UHFFFAOYSA-N
MW254.39 g/mol
LogP2.45
Rot. Bonds2

About (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium

(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium (PubChem CID 56843023) has the molecular formula C15H28NO2+ and a molecular weight of 254.39 g/mol. Its IUPAC name is (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium.

Molecular Properties

Compound Name(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium
PubChem CID56843023
Molecular FormulaC15H28NO2+
Molecular Weight254.39 g/mol
Exact Mass254.21
IUPAC Name(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium
SMILESCC(=O)OC1C([N+](C)(C)C)C2CCC1(C)C2(C)C
InChIInChI=1S/C15H28NO2/c1-10(17)18-13-12(16(5,6)7)11-8-9-15(13,4)14(11,2)3/h11-13H,8-9H2,1-7H3/q+1
InChIKeyJNWZKTOFQIIYHO-UHFFFAOYSA-N
XLogP2.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,4R)-3-[(1R,2S,3R,4R)-3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 11246288
[3-(dimethylamino)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-trimethylazanium iodide
CID 2750629
[(1S,2R,7R,8R,9S)-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623231
[(1S,2R,7R,8R,9S)-5-hydroxy-2,6,6,9-tetramethyl-8-tricyclo[5.4.0.02,9]undec-3-enyl] acetate
CID 162623230
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate
CID 101270366
tetrakis[(1S,2R,3R,4S)-3-(cyclohexylmethyl)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] benzene-1,2,4,5-tetracarboxylate
CID 10011564
(2R,3R,4S)-1,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820101
(1R,2R,3S)-4,7,7-trimethyl-3-sulfanylbicyclo[2.2.1]heptan-2-ol
CID 168820197

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium?
The IUPAC name of (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium (CID 56843023) is (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium.
What is the SMILES notation for (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium?
The canonical SMILES for (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium is CC(=O)OC1C([N+](C)(C)C)C2CCC1(C)C2(C)C.
What is the InChIKey of (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium?
The InChIKey is JNWZKTOFQIIYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO2/c1-10(17)18-13-12(16(5,6)7)11-8-9-15(13,4)14(11,2)3/h11-13H,8-9H2,1-7H3/q+1.
What are the key properties of (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium?
(3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium has a molecular weight of 254.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-trimethylazanium is sourced from PubChem (CID 56843023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).