1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide

C17H30IN — CID 14634844

IUPAC1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide
SMILESCC1(C)C2CC=C(CC[N+]3(C)CCCCC3)C1C2.[I-]
InChIInChI=1S/C17H30N.HI/c1-17(2)15-8-7-14(16(17)13-15)9-12-18(3)10-5-4-6-11-18;/h7,15-16H,4-6,8-13H2,1-3H3;1H/q+1;/p-1
InChIKeyWZKJDQFGQWENFX-UHFFFAOYSA-M
MW375.34 g/mol
LogP1.00
Rot. Bonds3

About 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide

1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide (PubChem CID 14634844) has the molecular formula C17H30IN and a molecular weight of 375.34 g/mol. Its IUPAC name is 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide
PubChem CID14634844
Molecular FormulaC17H30IN
Molecular Weight375.34 g/mol
Exact Mass375.14
IUPAC Name1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide
SMILESCC1(C)C2CC=C(CC[N+]3(C)CCCCC3)C1C2.[I-]
InChIInChI=1S/C17H30N.HI/c1-17(2)15-8-7-14(16(17)13-15)9-12-18(3)10-5-4-6-11-18;/h7,15-16H,4-6,8-13H2,1-3H3;1H/q+1;/p-1
InChIKeyWZKJDQFGQWENFX-UHFFFAOYSA-M
XLogP1.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide?
The IUPAC name of 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide (CID 14634844) is 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide.
What is the SMILES notation for 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide?
The canonical SMILES for 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide is CC1(C)C2CC=C(CC[N+]3(C)CCCCC3)C1C2.[I-].
What is the InChIKey of 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide?
The InChIKey is WZKJDQFGQWENFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N.HI/c1-17(2)15-8-7-14(16(17)13-15)9-12-18(3)10-5-4-6-11-18;/h7,15-16H,4-6,8-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide?
1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide has a molecular weight of 375.34 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl]-1-methylpiperidin-1-ium iodide is sourced from PubChem (CID 14634844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).