1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium

C12H24N+ — CID 173474609

IUPAC1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium
SMILESC/C=C/[N+]1(CCCC)CCCCC1
InChIInChI=1S/C12H24N/c1-3-5-10-13(9-4-2)11-7-6-8-12-13/h4,9H,3,5-8,10-12H2,1-2H3/q+1/b9-4+
InChIKeyNVHQEDHKKHQUOX-RUDMXATFSA-N
MW182.33 g/mol
LogP3.32
Rot. Bonds4

About 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium

1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium (PubChem CID 173474609) has the molecular formula C12H24N+ and a molecular weight of 182.33 g/mol. Its IUPAC name is 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium.

Molecular Properties

Compound Name1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium
PubChem CID173474609
Molecular FormulaC12H24N+
Molecular Weight182.33 g/mol
Exact Mass182.19
IUPAC Name1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium
SMILESC/C=C/[N+]1(CCCC)CCCCC1
InChIInChI=1S/C12H24N/c1-3-5-10-13(9-4-2)11-7-6-8-12-13/h4,9H,3,5-8,10-12H2,1-2H3/q+1/b9-4+
InChIKeyNVHQEDHKKHQUOX-RUDMXATFSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-butyl-1-propylpiperidin-1-ium cyanide
CID 171569817
1,1-dioctylpiperidin-1-ium
CID 23148538
1-dodecyl-1-octylpiperidin-1-ium
CID 172831286
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1-butyl-1-cyclohexylpyrrolidin-1-ium iodide
CID 22995118
4-butyl-4-ethenylmorpholin-4-ium
CID 68588539
3-(1-butylpyrrolidin-1-ium-1-yl)propan-1-amine
CID 164938804
1-hexadecyl-1-methylazocan-1-ium bromide
CID 44612945
1-decyl-1-propylpiperidin-1-ium
CID 171570313

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium?
The IUPAC name of 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium (CID 173474609) is 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium.
What is the SMILES notation for 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium?
The canonical SMILES for 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium is C/C=C/[N+]1(CCCC)CCCCC1.
What is the InChIKey of 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium?
The InChIKey is NVHQEDHKKHQUOX-RUDMXATFSA-N. The full InChI is InChI=1S/C12H24N/c1-3-5-10-13(9-4-2)11-7-6-8-12-13/h4,9H,3,5-8,10-12H2,1-2H3/q+1/b9-4+.
What are the key properties of 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium?
1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium has a molecular weight of 182.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(E)-prop-1-enyl]piperidin-1-ium is sourced from PubChem (CID 173474609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).