2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium

C16H32N2+2 — CID 7446099

IUPAC2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESCCC[NH+]1CCC([NH2+]CCC2=CCCCC2)CC1
InChIInChI=1S/C16H30N2/c1-2-12-18-13-9-16(10-14-18)17-11-8-15-6-4-3-5-7-15/h6,16-17H,2-5,7-14H2,1H3/p+2
InChIKeyDVGIHHXFZVHJGB-UHFFFAOYSA-P
MW252.45 g/mol
LogP0.90
Rot. Bonds6

About 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium

2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium (PubChem CID 7446099) has the molecular formula C16H32N2+2 and a molecular weight of 252.45 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium
PubChem CID7446099
Molecular FormulaC16H32N2+2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC Name2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESCCC[NH+]1CCC([NH2+]CCC2=CCCCC2)CC1
InChIInChI=1S/C16H30N2/c1-2-12-18-13-9-16(10-14-18)17-11-8-15-6-4-3-5-7-15/h6,16-17H,2-5,7-14H2,1H3/p+2
InChIKeyDVGIHHXFZVHJGB-UHFFFAOYSA-P
XLogP0.90
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium (CID 7446099) is 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium is CCC[NH+]1CCC([NH2+]CCC2=CCCCC2)CC1.
What is the InChIKey of 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
The InChIKey is DVGIHHXFZVHJGB-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H30N2/c1-2-12-18-13-9-16(10-14-18)17-11-8-15-6-4-3-5-7-15/h6,16-17H,2-5,7-14H2,1H3/p+2.
What are the key properties of 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium?
2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium has a molecular weight of 252.45 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)ethyl-(1-propylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 7446099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).