[(2S)-1-ethylazepan-1-ium-2-yl]methanol

C9H20NO+ — CID 6952462

IUPAC[(2S)-1-ethylazepan-1-ium-2-yl]methanol
SMILESCC[NH+]1CCCCC[C@H]1CO
InChIInChI=1S/C9H19NO/c1-2-10-7-5-3-4-6-9(10)8-11/h9,11H,2-8H2,1H3/p+1/t9-/m0/s1
InChIKeyIAXTYTXEXUHZJE-VIFPVBQESA-O
MW158.26 g/mol
LogP-0.17
Rot. Bonds2

About [(2S)-1-ethylazepan-1-ium-2-yl]methanol

[(2S)-1-ethylazepan-1-ium-2-yl]methanol (PubChem CID 6952462) has the molecular formula C9H20NO+ and a molecular weight of 158.26 g/mol. Its IUPAC name is [(2S)-1-ethylazepan-1-ium-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-ethylazepan-1-ium-2-yl]methanol
PubChem CID6952462
Molecular FormulaC9H20NO+
Molecular Weight158.26 g/mol
Exact Mass158.15
IUPAC Name[(2S)-1-ethylazepan-1-ium-2-yl]methanol
SMILESCC[NH+]1CCCCC[C@H]1CO
InChIInChI=1S/C9H19NO/c1-2-10-7-5-3-4-6-9(10)8-11/h9,11H,2-8H2,1H3/p+1/t9-/m0/s1
InChIKeyIAXTYTXEXUHZJE-VIFPVBQESA-O
XLogP-0.17
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethylazepan-1-ium-2-yl]methanol?
The IUPAC name of [(2S)-1-ethylazepan-1-ium-2-yl]methanol (CID 6952462) is [(2S)-1-ethylazepan-1-ium-2-yl]methanol.
What is the SMILES notation for [(2S)-1-ethylazepan-1-ium-2-yl]methanol?
The canonical SMILES for [(2S)-1-ethylazepan-1-ium-2-yl]methanol is CC[NH+]1CCCCC[C@H]1CO.
What is the InChIKey of [(2S)-1-ethylazepan-1-ium-2-yl]methanol?
The InChIKey is IAXTYTXEXUHZJE-VIFPVBQESA-O. The full InChI is InChI=1S/C9H19NO/c1-2-10-7-5-3-4-6-9(10)8-11/h9,11H,2-8H2,1H3/p+1/t9-/m0/s1.
What are the key properties of [(2S)-1-ethylazepan-1-ium-2-yl]methanol?
[(2S)-1-ethylazepan-1-ium-2-yl]methanol has a molecular weight of 158.26 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethylazepan-1-ium-2-yl]methanol is sourced from PubChem (CID 6952462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).