1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium

C14H28N2+2 — CID 58298248

IUPAC1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium
SMILESC[NH+]1CCC(/C=C/C2CC[NH+](C)CC2)CC1
InChIInChI=1S/C14H26N2/c1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14/h3-4,13-14H,5-12H2,1-2H3/p+2/b4-3+
InChIKeyDTYDHBPCMWZAJD-ONEGZZNKSA-P
MW224.39 g/mol
LogP-0.61
Rot. Bonds2

About 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium

1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium (PubChem CID 58298248) has the molecular formula C14H28N2+2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium
PubChem CID58298248
Molecular FormulaC14H28N2+2
Molecular Weight224.39 g/mol
Exact Mass224.22
IUPAC Name1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium
SMILESC[NH+]1CCC(/C=C/C2CC[NH+](C)CC2)CC1
InChIInChI=1S/C14H26N2/c1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14/h3-4,13-14H,5-12H2,1-2H3/p+2/b4-3+
InChIKeyDTYDHBPCMWZAJD-ONEGZZNKSA-P
XLogP-0.61
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 5-0.61
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 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium?
The IUPAC name of 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium (CID 58298248) is 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium is C[NH+]1CCC(/C=C/C2CC[NH+](C)CC2)CC1.
What is the InChIKey of 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium?
The InChIKey is DTYDHBPCMWZAJD-ONEGZZNKSA-P. The full InChI is InChI=1S/C14H26N2/c1-15-9-5-13(6-10-15)3-4-14-7-11-16(2)12-8-14/h3-4,13-14H,5-12H2,1-2H3/p+2/b4-3+.
What are the key properties of 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium?
1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium has a molecular weight of 224.39 g/mol, XLogP of -0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-(1-methylpiperidin-1-ium-4-yl)ethenyl]piperidin-1-ium is sourced from PubChem (CID 58298248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).