2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium

C13H28N2O+2 — CID 140917516

IUPAC2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium
SMILESCOC1CCC([C@@H]2CCC[NH+]2CC[NH3+])CC1
InChIInChI=1S/C13H26N2O/c1-16-12-6-4-11(5-7-12)13-3-2-9-15(13)10-8-14/h11-13H,2-10,14H2,1H3/p+2/t11?,12?,13-/m0/s1
InChIKeyXMPLUTNDHBKDHM-BPCQOVAHSA-P
MW228.38 g/mol
LogP-0.52
Rot. Bonds4

About 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium

2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium (PubChem CID 140917516) has the molecular formula C13H28N2O+2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium.

Molecular Properties

Compound Name2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium
PubChem CID140917516
Molecular FormulaC13H28N2O+2
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium
SMILESCOC1CCC([C@@H]2CCC[NH+]2CC[NH3+])CC1
InChIInChI=1S/C13H26N2O/c1-16-12-6-4-11(5-7-12)13-3-2-9-15(13)10-8-14/h11-13H,2-10,14H2,1H3/p+2/t11?,12?,13-/m0/s1
InChIKeyXMPLUTNDHBKDHM-BPCQOVAHSA-P
XLogP-0.52
TPSA41.31 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,5R)-2-[cyclohexyl(methoxy)methyl]-5-propylpyrrolidine
CID 20648546
2-[(4-Methoxycyclohexyl)methyl]pyrrolidine
CID 84733530
1-(4-methoxycyclohexyl)-N-methylbutan-1-amine
CID 104459479
N-methyl-2-[2-(3-methyloxolan-2-yl)pyrrolidin-1-yl]ethanamine
CID 135141577
(2S)-2-(4-ethoxycyclohexyl)-2-piperidin-1-ylethanamine
CID 140917776
2-(4-Methoxycyclohexyl)pyrrolidine
CID 145835152
2-Methyl-1-[(4-propan-2-yloxycyclohexyl)methyl]piperazine
CID 165136775
3-Methyl-1-[(4-propan-2-yloxycyclohexyl)methyl]piperazine
CID 165137220
(3S)-1-[(4-methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
CID 165137690
(2S)-1-[(4-methoxycyclohexyl)methyl]-2-methylpiperazine
CID 165137847
(2S)-1-[(4-ethoxycyclohexyl)methyl]-2-methylpiperazine
CID 165137900
1-[(4-Methoxycyclohexyl)methyl]-3-methylpiperazin-4-ium
CID 165138029

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium?
The IUPAC name of 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium (CID 140917516) is 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium.
What is the SMILES notation for 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium?
The canonical SMILES for 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium is COC1CCC([C@@H]2CCC[NH+]2CC[NH3+])CC1.
What is the InChIKey of 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium?
The InChIKey is XMPLUTNDHBKDHM-BPCQOVAHSA-P. The full InChI is InChI=1S/C13H26N2O/c1-16-12-6-4-11(5-7-12)13-3-2-9-15(13)10-8-14/h11-13H,2-10,14H2,1H3/p+2/t11?,12?,13-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium?
2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium has a molecular weight of 228.38 g/mol, XLogP of -0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-methoxycyclohexyl)pyrrolidin-1-ium-1-yl]ethylazanium is sourced from PubChem (CID 140917516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).