1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate

C16H29ClN2O — CID 21116682

IUPAC1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
SMILESC/C(C=[N+]1CCCCC1)=C\C=C\N1CCCCC1.O.[Cl-]
InChIInChI=1S/C16H27N2.ClH.H2O/c1-16(15-18-12-6-3-7-13-18)9-8-14-17-10-4-2-5-11-17;;/h8-9,14-15H,2-7,10-13H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyNGGKKNLSIFTDLU-UHFFFAOYSA-M
MW300.87 g/mol
LogP-0.62
Rot. Bonds3

About 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate

1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate (PubChem CID 21116682) has the molecular formula C16H29ClN2O and a molecular weight of 300.87 g/mol. Its IUPAC name is 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate.

Molecular Properties

Compound Name1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
PubChem CID21116682
Molecular FormulaC16H29ClN2O
Molecular Weight300.87 g/mol
Exact Mass300.20
IUPAC Name1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate
SMILESC/C(C=[N+]1CCCCC1)=C\C=C\N1CCCCC1.O.[Cl-]
InChIInChI=1S/C16H27N2.ClH.H2O/c1-16(15-18-12-6-3-7-13-18)9-8-14-17-10-4-2-5-11-17;;/h8-9,14-15H,2-7,10-13H2,1H3;1H;1H2/q+1;;/p-1
InChIKeyNGGKKNLSIFTDLU-UHFFFAOYSA-M
XLogP-0.62
TPSA37.75 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.87
LogP ≤ 5-0.62
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'}

Analyze 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate with MolForge

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Related Compounds

1-[(1E,3E)-5-(azepan-1-ium-1-ylidene)-4-methylpenta-1,3-dienyl]azepane chloride
CID 6434856
1-(3-piperidin-1-ium-1-ylideneprop-1-enyl)piperidine perchlorate
CID 71356625
2-[(E)-3-(azepan-1-yl)prop-2-enylidene]propanedinitrile
CID 171376716
1-[(E)-4-pyrrolidin-1-ium-1-ylidenebut-2-en-2-yl]pyrrolidine
CID 57379894
2-methylsulfonyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 71359992
(2Z,4E)-2-formyl-5-piperidin-1-ylpenta-2,4-dienenitrile
CID 12621934
(1E,3E)-1-cyano-4-piperidin-1-ylbuta-1,3-diene-1-sulfinic acid
CID 89325349
(E)-3-(azocan-1-yl)prop-2-enal
CID 177399343
1-[(E)-prop-1-enyl]piperidine
CID 5463479
1-(piperidin-1-ium-1-ylidenemethyl)piperidine tetrafluoroborate
CID 10890862
octyl (2Z,4E)-2-cyano-5-piperidin-1-ylpenta-2,4-dienoate
CID 88900524
2-methyl-3-piperidin-1-ylprop-2-enal
CID 139894939

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate?
The IUPAC name of 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate (CID 21116682) is 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate.
What is the SMILES notation for 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate?
The canonical SMILES for 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate is C/C(C=[N+]1CCCCC1)=C\C=C\N1CCCCC1.O.[Cl-].
What is the InChIKey of 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate?
The InChIKey is NGGKKNLSIFTDLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H27N2.ClH.H2O/c1-16(15-18-12-6-3-7-13-18)9-8-14-17-10-4-2-5-11-17;;/h8-9,14-15H,2-7,10-13H2,1H3;1H;1H2/q+1;;/p-1.
What are the key properties of 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate?
1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate has a molecular weight of 300.87 g/mol, XLogP of -0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-methyl-5-piperidin-1-ium-1-ylidenepenta-1,3-dienyl]piperidine;chloride;hydrate is sourced from PubChem (CID 21116682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).