3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine

C18H31N2+ — CID 21116657

IUPAC3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
SMILESCC(=C\C=C\N1CCCC(C)C1)/C=[N+]1\CCCC(C)C1
InChIInChI=1S/C18H31N2/c1-16-7-4-10-19(13-16)11-5-8-17(2)14-20-12-6-9-18(3)15-20/h5,8,11,14,16,18H,4,6-7,9-10,12-13,15H2,1-3H3/q+1
InChIKeyJDICBXASFLSSNJ-UHFFFAOYSA-N
MW275.46 g/mol
LogP3.69
Rot. Bonds3

About 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine

3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine (PubChem CID 21116657) has the molecular formula C18H31N2+ and a molecular weight of 275.46 g/mol. Its IUPAC name is 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine.

Molecular Properties

Compound Name3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
PubChem CID21116657
Molecular FormulaC18H31N2+
Molecular Weight275.46 g/mol
Exact Mass275.25
IUPAC Name3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
SMILESCC(=C\C=C\N1CCCC(C)C1)/C=[N+]1\CCCC(C)C1
InChIInChI=1S/C18H31N2/c1-16-7-4-10-19(13-16)11-5-8-17(2)14-20-12-6-9-18(3)15-20/h5,8,11,14,16,18H,4,6-7,9-10,12-13,15H2,1-3H3/q+1
InChIKeyJDICBXASFLSSNJ-UHFFFAOYSA-N
XLogP3.69
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine?
The IUPAC name of 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine (CID 21116657) is 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine.
What is the SMILES notation for 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine?
The canonical SMILES for 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine is CC(=C\C=C\N1CCCC(C)C1)/C=[N+]1\CCCC(C)C1.
What is the InChIKey of 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine?
The InChIKey is JDICBXASFLSSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N2/c1-16-7-4-10-19(13-16)11-5-8-17(2)14-20-12-6-9-18(3)15-20/h5,8,11,14,16,18H,4,6-7,9-10,12-13,15H2,1-3H3/q+1.
What are the key properties of 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine?
3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine has a molecular weight of 275.46 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine is sourced from PubChem (CID 21116657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).