1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium

C15H29N2+ — CID 123562633

IUPAC1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium
SMILESCC=C(C)[N+]1(C)CCC(N2CCCCC2)CC1
InChIInChI=1S/C15H29N2/c1-4-14(2)17(3)12-8-15(9-13-17)16-10-6-5-7-11-16/h4,15H,5-13H2,1-3H3/q+1
InChIKeyGICGFUUVUDVMHW-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.01
Rot. Bonds2

About 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium

1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium (PubChem CID 123562633) has the molecular formula C15H29N2+ and a molecular weight of 237.41 g/mol. Its IUPAC name is 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium.

Molecular Properties

Compound Name1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium
PubChem CID123562633
Molecular FormulaC15H29N2+
Molecular Weight237.41 g/mol
Exact Mass237.23
IUPAC Name1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium
SMILESCC=C(C)[N+]1(C)CCC(N2CCCCC2)CC1
InChIInChI=1S/C15H29N2/c1-4-14(2)17(3)12-8-15(9-13-17)16-10-6-5-7-11-16/h4,15H,5-13H2,1-3H3/q+1
InChIKeyGICGFUUVUDVMHW-UHFFFAOYSA-N
XLogP3.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium?
The IUPAC name of 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium (CID 123562633) is 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium.
What is the SMILES notation for 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium?
The canonical SMILES for 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium is CC=C(C)[N+]1(C)CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium?
The InChIKey is GICGFUUVUDVMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N2/c1-4-14(2)17(3)12-8-15(9-13-17)16-10-6-5-7-11-16/h4,15H,5-13H2,1-3H3/q+1.
What are the key properties of 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium?
1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium has a molecular weight of 237.41 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yl-1-methyl-4-piperidin-1-ylpiperidin-1-ium is sourced from PubChem (CID 123562633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).