ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium

C14H30N2+2 — CID 2056925

IUPACethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESC=C(C)C[NH+](CC)C1CC[NH+](CCC)CC1
InChIInChI=1S/C14H28N2/c1-5-9-15-10-7-14(8-11-15)16(6-2)12-13(3)4/h14H,3,5-12H2,1-2,4H3/p+2
InChIKeyCSYDINQCPOWTHV-UHFFFAOYSA-P
MW226.41 g/mol
LogP-0.08
Rot. Bonds6

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

ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium (PubChem CID 2056925) has the molecular formula C14H30N2+2 and a molecular weight of 226.41 g/mol. Its IUPAC name is ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Nameethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium
PubChem CID2056925
Molecular FormulaC14H30N2+2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Nameethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium
SMILESC=C(C)C[NH+](CC)C1CC[NH+](CCC)CC1
InChIInChI=1S/C14H28N2/c1-5-9-15-10-7-14(8-11-15)16(6-2)12-13(3)4/h14H,3,5-12H2,1-2,4H3/p+2
InChIKeyCSYDINQCPOWTHV-UHFFFAOYSA-P
XLogP-0.08
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 5-0.08
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 ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium (CID 2056925) is ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium is C=C(C)C[NH+](CC)C1CC[NH+](CCC)CC1.
What is the InChIKey of ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium?
The InChIKey is CSYDINQCPOWTHV-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H28N2/c1-5-9-15-10-7-14(8-11-15)16(6-2)12-13(3)4/h14H,3,5-12H2,1-2,4H3/p+2.
What are the key properties of ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium?
ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium has a molecular weight of 226.41 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(2-methylprop-2-enyl)-(1-propylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 2056925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).