1,1-bis(prop-2-enyl)piperidin-1-ium bromide

C11H20BrN — CID 13153002

IUPAC1,1-bis(prop-2-enyl)piperidin-1-ium bromide
SMILESC=CC[N+]1(CC=C)CCCCC1.[Br-]
InChIInChI=1S/C11H20N.BrH/c1-3-8-12(9-4-2)10-6-5-7-11-12;/h3-4H,1-2,5-11H2;1H/q+1;/p-1
InChIKeyVZOLYLQXDDKSJH-UHFFFAOYSA-M
MW246.19 g/mol
LogP-0.64
Rot. Bonds4

About 1,1-bis(prop-2-enyl)piperidin-1-ium bromide

1,1-bis(prop-2-enyl)piperidin-1-ium bromide (PubChem CID 13153002) has the molecular formula C11H20BrN and a molecular weight of 246.19 g/mol. Its IUPAC name is 1,1-bis(prop-2-enyl)piperidin-1-ium bromide.

Molecular Properties

Compound Name1,1-bis(prop-2-enyl)piperidin-1-ium bromide
PubChem CID13153002
Molecular FormulaC11H20BrN
Molecular Weight246.19 g/mol
Exact Mass245.08
IUPAC Name1,1-bis(prop-2-enyl)piperidin-1-ium bromide
SMILESC=CC[N+]1(CC=C)CCCCC1.[Br-]
InChIInChI=1S/C11H20N.BrH/c1-3-8-12(9-4-2)10-6-5-7-11-12;/h3-4H,1-2,5-11H2;1H/q+1;/p-1
InChIKeyVZOLYLQXDDKSJH-UHFFFAOYSA-M
XLogP-0.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 5-0.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(prop-2-enyl)piperidin-1-ium bromide?
The IUPAC name of 1,1-bis(prop-2-enyl)piperidin-1-ium bromide (CID 13153002) is 1,1-bis(prop-2-enyl)piperidin-1-ium bromide.
What is the SMILES notation for 1,1-bis(prop-2-enyl)piperidin-1-ium bromide?
The canonical SMILES for 1,1-bis(prop-2-enyl)piperidin-1-ium bromide is C=CC[N+]1(CC=C)CCCCC1.[Br-].
What is the InChIKey of 1,1-bis(prop-2-enyl)piperidin-1-ium bromide?
The InChIKey is VZOLYLQXDDKSJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N.BrH/c1-3-8-12(9-4-2)10-6-5-7-11-12;/h3-4H,1-2,5-11H2;1H/q+1;/p-1.
What are the key properties of 1,1-bis(prop-2-enyl)piperidin-1-ium bromide?
1,1-bis(prop-2-enyl)piperidin-1-ium bromide has a molecular weight of 246.19 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(prop-2-enyl)piperidin-1-ium bromide is sourced from PubChem (CID 13153002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).