2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane

C15H31N2+ — CID 57251273

IUPAC2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane
SMILESCCC1CCCCCN1[N+]1(C)CCCCCC1
InChIInChI=1S/C15H31N2/c1-3-15-11-7-6-8-12-16(15)17(2)13-9-4-5-10-14-17/h15H,3-14H2,1-2H3/q+1
InChIKeyBIQIJSWRTVVFAO-UHFFFAOYSA-N
MW239.43 g/mol
LogP3.58
Rot. Bonds2

About 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane

2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane (PubChem CID 57251273) has the molecular formula C15H31N2+ and a molecular weight of 239.43 g/mol. Its IUPAC name is 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane.

Molecular Properties

Compound Name2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane
PubChem CID57251273
Molecular FormulaC15H31N2+
Molecular Weight239.43 g/mol
Exact Mass239.25
IUPAC Name2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane
SMILESCCC1CCCCCN1[N+]1(C)CCCCCC1
InChIInChI=1S/C15H31N2/c1-3-15-11-7-6-8-12-16(15)17(2)13-9-4-5-10-14-17/h15H,3-14H2,1-2H3/q+1
InChIKeyBIQIJSWRTVVFAO-UHFFFAOYSA-N
XLogP3.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane?
The IUPAC name of 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane (CID 57251273) is 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane.
What is the SMILES notation for 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane?
The canonical SMILES for 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane is CCC1CCCCCN1[N+]1(C)CCCCCC1.
What is the InChIKey of 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane?
The InChIKey is BIQIJSWRTVVFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N2/c1-3-15-11-7-6-8-12-16(15)17(2)13-9-4-5-10-14-17/h15H,3-14H2,1-2H3/q+1.
What are the key properties of 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane?
2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane has a molecular weight of 239.43 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(1-methylazepan-1-ium-1-yl)azepane is sourced from PubChem (CID 57251273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).