1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide

C18H32BrN — CID 20536252

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide
SMILESC=CC[N+]1(C/C=C(\C)CCC=C(C)C)CCCCC1.[Br-]
InChIInChI=1S/C18H32N.BrH/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3;/h5,10,12H,1,6-9,11,13-16H2,2-4H3;1H/q+1;/p-1/b18-12+;
InChIKeyGVTFHLMKVONWHX-XMMWENQYSA-M
MW342.37 g/mol
LogP1.87
Rot. Bonds7

About 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide

1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide (PubChem CID 20536252) has the molecular formula C18H32BrN and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide
PubChem CID20536252
Molecular FormulaC18H32BrN
Molecular Weight342.37 g/mol
Exact Mass341.17
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide
SMILESC=CC[N+]1(C/C=C(\C)CCC=C(C)C)CCCCC1.[Br-]
InChIInChI=1S/C18H32N.BrH/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3;/h5,10,12H,1,6-9,11,13-16H2,2-4H3;1H/q+1;/p-1/b18-12+;
InChIKeyGVTFHLMKVONWHX-XMMWENQYSA-M
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.87
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-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide (CID 20536252) is 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide is C=CC[N+]1(C/C=C(\C)CCC=C(C)C)CCCCC1.[Br-].
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide?
The InChIKey is GVTFHLMKVONWHX-XMMWENQYSA-M. The full InChI is InChI=1S/C18H32N.BrH/c1-5-13-19(14-7-6-8-15-19)16-12-18(4)11-9-10-17(2)3;/h5,10,12H,1,6-9,11,13-16H2,2-4H3;1H/q+1;/p-1/b18-12+;.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide?
1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide has a molecular weight of 342.37 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-prop-2-enylpiperidin-1-ium bromide is sourced from PubChem (CID 20536252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).