[(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium

C13H28N2O+2 — CID 6943418

IUPAC[(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium
SMILESC[C@H]1CCC[C@@H]([NH2+]CC[NH+]2CCOCC2)C1
InChIInChI=1S/C13H26N2O/c1-12-3-2-4-13(11-12)14-5-6-15-7-9-16-10-8-15/h12-14H,2-11H2,1H3/p+2/t12-,13+/m0/s1
InChIKeyOLZAXJVRHIMHKT-QWHCGFSZSA-P
MW228.38 g/mol
LogP-0.96
Rot. Bonds4

About [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium

[(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium (PubChem CID 6943418) has the molecular formula C13H28N2O+2 and a molecular weight of 228.38 g/mol. Its IUPAC name is [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium.

Molecular Properties

Compound Name[(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium
PubChem CID6943418
Molecular FormulaC13H28N2O+2
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name[(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium
SMILESC[C@H]1CCC[C@@H]([NH2+]CC[NH+]2CCOCC2)C1
InChIInChI=1S/C13H26N2O/c1-12-3-2-4-13(11-12)14-5-6-15-7-9-16-10-8-15/h12-14H,2-11H2,1H3/p+2/t12-,13+/m0/s1
InChIKeyOLZAXJVRHIMHKT-QWHCGFSZSA-P
XLogP-0.96
TPSA30.28 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 ≤ 5-0.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The IUPAC name of [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium (CID 6943418) is [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium.
What is the SMILES notation for [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The canonical SMILES for [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium is C[C@H]1CCC[C@@H]([NH2+]CC[NH+]2CCOCC2)C1.
What is the InChIKey of [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The InChIKey is OLZAXJVRHIMHKT-QWHCGFSZSA-P. The full InChI is InChI=1S/C13H26N2O/c1-12-3-2-4-13(11-12)14-5-6-15-7-9-16-10-8-15/h12-14H,2-11H2,1H3/p+2/t12-,13+/m0/s1.
What are the key properties of [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium?
[(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium has a molecular weight of 228.38 g/mol, XLogP of -0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-methylcyclohexyl]-(2-morpholin-4-ium-4-ylethyl)azanium is sourced from PubChem (CID 6943418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).