3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium

C20H40N2O2+2 — CID 11907471

IUPAC3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium
SMILESCCCCC[C@H]1C[C@@H]([NH2+]CCC[NH+](C)C)C=C(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H38N2O2/c1-6-8-9-11-17-15-18(21-12-10-13-22(4)5)14-16(3)19(17)20(23)24-7-2/h14,17-19,21H,6-13,15H2,1-5H3/p+2/t17-,18-,19-/m0/s1
InChIKeyJRFXBJKUUCWENF-FHWLQOOXSA-P
MW340.55 g/mol
LogP1.18
Rot. Bonds11

About 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium

3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium (PubChem CID 11907471) has the molecular formula C20H40N2O2+2 and a molecular weight of 340.55 g/mol. Its IUPAC name is 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium
PubChem CID11907471
Molecular FormulaC20H40N2O2+2
Molecular Weight340.55 g/mol
Exact Mass340.31
IUPAC Name3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium
SMILESCCCCC[C@H]1C[C@@H]([NH2+]CCC[NH+](C)C)C=C(C)[C@@H]1C(=O)OCC
InChIInChI=1S/C20H38N2O2/c1-6-8-9-11-17-15-18(21-12-10-13-22(4)5)14-16(3)19(17)20(23)24-7-2/h14,17-19,21H,6-13,15H2,1-5H3/p+2/t17-,18-,19-/m0/s1
InChIKeyJRFXBJKUUCWENF-FHWLQOOXSA-P
XLogP1.18
TPSA47.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1R,4S,6R)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 11907466
ethyl (1R,4R,6S)-4-[3-(dimethylamino)propylamino]-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 11907472
4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carbohydrazide
CID 3923259
sodium;ethyl 2-hydroxy-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate;hydride
CID 175566850
ethyl 2-nonyl-4,6-dioxocyclohexane-1-carboxylate
CID 71394059
methyl (1S,4Z,6R)-4-hydroxyimino-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 7721895
ethyl (3S,4S)-2-oxo-1-pentyl-4-propylpyrrolidine-3-carboxylate
CID 135020757
ethyl 3,5-diheptyloxolane-2-carboxylate
CID 18988253
ethyl 2,3-dihexylcyclopropane-1-carboxylate
CID 101157938
ethyl 3-hexylcyclopentane-1-carboxylate
CID 118356628
ethyl (2S,3R)-3-pentyl-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 166139196
ethyl (2S,3S,6R)-2-(3-hydroxypropyl)-6-pentylpiperidine-3-carboxylate
CID 11335133

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium (CID 11907471) is 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium is CCCCC[C@H]1C[C@@H]([NH2+]CCC[NH+](C)C)C=C(C)[C@@H]1C(=O)OCC.
What is the InChIKey of 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium?
The InChIKey is JRFXBJKUUCWENF-FHWLQOOXSA-P. The full InChI is InChI=1S/C20H38N2O2/c1-6-8-9-11-17-15-18(21-12-10-13-22(4)5)14-16(3)19(17)20(23)24-7-2/h14,17-19,21H,6-13,15H2,1-5H3/p+2/t17-,18-,19-/m0/s1.
What are the key properties of 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium?
3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium has a molecular weight of 340.55 g/mol, XLogP of 1.18, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,4R,5S)-4-ethoxycarbonyl-3-methyl-5-pentylcyclohex-2-en-1-yl]azaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 11907471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).