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

C18H33ClN2O — CID 21116656

IUPAC3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate
SMILESCC(=C\C=C\N1CCCC(C)C1)/C=[N+]1\CCCC(C)C1.O.[Cl-]
InChIInChI=1S/C18H31N2.ClH.H2O/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;1H;1H2/q+1;;/p-1
InChIKeyYXOCMTSCVDARQS-UHFFFAOYSA-M
MW328.93 g/mol
LogP-0.13
Rot. Bonds3

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

3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate (PubChem CID 21116656) has the molecular formula C18H33ClN2O and a molecular weight of 328.93 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;chloride;hydrate.

Molecular Properties

Compound Name3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate
PubChem CID21116656
Molecular FormulaC18H33ClN2O
Molecular Weight328.93 g/mol
Exact Mass328.23
IUPAC Name3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate
SMILESCC(=C\C=C\N1CCCC(C)C1)/C=[N+]1\CCCC(C)C1.O.[Cl-]
InChIInChI=1S/C18H31N2.ClH.H2O/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;1H;1H2/q+1;;/p-1
InChIKeyYXOCMTSCVDARQS-UHFFFAOYSA-M
XLogP-0.13
TPSA37.75 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.93
LogP ≤ 5-0.13
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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Related Compounds

Piperidinium, 1-(2-methyl-5-(3-methylpiperidino)-2,4-pentadienylidene)-3-methyl-, chloride, hydrate
CID 90859
Piperidinium, 1-(2-methyl-5-piperidino-2,4-pentadienylidene)-, chloride, hydrate
CID 91105
3-Methyl-1-[4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
CID 90860
1-(4-Methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl)piperidine
CID 91106
4-methyl-1-[(1E,3E)-5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
CID 6446701
4-Methyl-1-[5-(4-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
CID 90856
1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine
CID 6912278
3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine
CID 21116657
1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
CID 21116682
3-Methyl-1-[4-methyl-5-(3-methylpiperidin-1-yl)penta-2,4-dien-1-ylidene]piperidin-1-ium chloride
CID 49789025
1-[4-Methyl-5-(piperidin-1-yl)penta-2,4-dien-1-ylidene]piperidin-1-ium chloride
CID 49791544
3-Methyl-1-[4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate
CID 57371046

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;chloride;hydrate?
The IUPAC name of 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate (CID 21116656) is 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate.
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;chloride;hydrate?
The canonical SMILES for 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate is CC(=C\C=C\N1CCCC(C)C1)/C=[N+]1\CCCC(C)C1.O.[Cl-].
What is the InChIKey of 3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate?
The InChIKey is YXOCMTSCVDARQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31N2.ClH.H2O/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;1H;1H2/q+1;;/p-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;chloride;hydrate?
3-methyl-1-[(1E,3E)-4-methyl-5-(3-methylpiperidin-1-ium-1-ylidene)penta-1,3-dienyl]piperidine;chloride;hydrate has a molecular weight of 328.93 g/mol, XLogP of -0.13, 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;chloride;hydrate is sourced from PubChem (CID 21116656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).