1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide

C18H30BrN — CID 14634836

IUPAC1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide
SMILESC=CC[N+]1(CC2=CCC3CC2C3(C)C)CCCCC1.[Br-]
InChIInChI=1S/C18H30N.BrH/c1-4-10-19(11-6-5-7-12-19)14-15-8-9-16-13-17(15)18(16,2)3;/h4,8,16-17H,1,5-7,9-14H2,2-3H3;1H/q+1;/p-1
InChIKeyZKWKFNVFQWPPKL-UHFFFAOYSA-M
MW340.35 g/mol
LogP1.17
Rot. Bonds4

About 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide

1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide (PubChem CID 14634836) has the molecular formula C18H30BrN and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide
PubChem CID14634836
Molecular FormulaC18H30BrN
Molecular Weight340.35 g/mol
Exact Mass339.16
IUPAC Name1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide
SMILESC=CC[N+]1(CC2=CCC3CC2C3(C)C)CCCCC1.[Br-]
InChIInChI=1S/C18H30N.BrH/c1-4-10-19(11-6-5-7-12-19)14-15-8-9-16-13-17(15)18(16,2)3;/h4,8,16-17H,1,5-7,9-14H2,2-3H3;1H/q+1;/p-1
InChIKeyZKWKFNVFQWPPKL-UHFFFAOYSA-M
XLogP1.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 51.17
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-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide?
The IUPAC name of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide (CID 14634836) is 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide.
What is the SMILES notation for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide?
The canonical SMILES for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide is C=CC[N+]1(CC2=CCC3CC2C3(C)C)CCCCC1.[Br-].
What is the InChIKey of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide?
The InChIKey is ZKWKFNVFQWPPKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H30N.BrH/c1-4-10-19(11-6-5-7-12-19)14-15-8-9-16-13-17(15)18(16,2)3;/h4,8,16-17H,1,5-7,9-14H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide?
1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide has a molecular weight of 340.35 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-prop-2-enylpiperidin-1-ium bromide is sourced from PubChem (CID 14634836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).