1-(3-methylbut-2-enylidene)piperidin-1-ium

C10H18N+ — CID 11805984

IUPAC1-(3-methylbut-2-enylidene)piperidin-1-ium
SMILESCC(C)=CC=[N+]1CCCCC1
InChIInChI=1S/C10H18N/c1-10(2)6-9-11-7-4-3-5-8-11/h6,9H,3-5,7-8H2,1-2H3/q+1
InChIKeyMRUBSBHMTFQQHD-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.22
Rot. Bonds1

About 1-(3-methylbut-2-enylidene)piperidin-1-ium

1-(3-methylbut-2-enylidene)piperidin-1-ium (PubChem CID 11805984) has the molecular formula C10H18N+ and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-(3-methylbut-2-enylidene)piperidin-1-ium.

Molecular Properties

Compound Name1-(3-methylbut-2-enylidene)piperidin-1-ium
PubChem CID11805984
Molecular FormulaC10H18N+
Molecular Weight152.26 g/mol
Exact Mass152.14
IUPAC Name1-(3-methylbut-2-enylidene)piperidin-1-ium
SMILESCC(C)=CC=[N+]1CCCCC1
InChIInChI=1S/C10H18N/c1-10(2)6-9-11-7-4-3-5-8-11/h6,9H,3-5,7-8H2,1-2H3/q+1
InChIKeyMRUBSBHMTFQQHD-UHFFFAOYSA-N
XLogP2.22
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(Z,Z)-2-methyl-N-(1-piperidin-1-ylethyl)but-2-en-1-imine
CID 143093197
ethane;(Z)-N-methyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]but-2-en-1-imine
CID 144185321
1-(Prop-2-en-1-ylidene)piperidin-1-ium
CID 71427214
1-[(E)-but-2-enylidene]piperidin-1-ium
CID 101234497
(Z,Z)-2-methyl-N-(1-piperidin-1-ylethyl)but-2-en-1-imine
CID 143093198
(Z)-N-methyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]but-2-en-1-imine
CID 144185322
(2Z,4E)-N-methyl-2-(piperidin-1-ylmethyl)hexa-2,4-dien-1-imine
CID 145198224

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-enylidene)piperidin-1-ium?
The IUPAC name of 1-(3-methylbut-2-enylidene)piperidin-1-ium (CID 11805984) is 1-(3-methylbut-2-enylidene)piperidin-1-ium.
What is the SMILES notation for 1-(3-methylbut-2-enylidene)piperidin-1-ium?
The canonical SMILES for 1-(3-methylbut-2-enylidene)piperidin-1-ium is CC(C)=CC=[N+]1CCCCC1.
What is the InChIKey of 1-(3-methylbut-2-enylidene)piperidin-1-ium?
The InChIKey is MRUBSBHMTFQQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N/c1-10(2)6-9-11-7-4-3-5-8-11/h6,9H,3-5,7-8H2,1-2H3/q+1.
What are the key properties of 1-(3-methylbut-2-enylidene)piperidin-1-ium?
1-(3-methylbut-2-enylidene)piperidin-1-ium has a molecular weight of 152.26 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-enylidene)piperidin-1-ium is sourced from PubChem (CID 11805984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).