1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium

C18H36N+ — CID 11473461

IUPAC1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium
SMILESC=CC[N+]1(CC(C)CCCCC(C)C)CCCCC1
InChIInChI=1S/C18H36N/c1-5-13-19(14-9-6-10-15-19)16-18(4)12-8-7-11-17(2)3/h5,17-18H,1,6-16H2,2-4H3/q+1
InChIKeyUIYNPNRSJAAUDO-UHFFFAOYSA-N
MW266.49 g/mol
LogP5.03
Rot. Bonds9

About 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium

1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium (PubChem CID 11473461) has the molecular formula C18H36N+ and a molecular weight of 266.49 g/mol. Its IUPAC name is 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium.

Molecular Properties

Compound Name1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium
PubChem CID11473461
Molecular FormulaC18H36N+
Molecular Weight266.49 g/mol
Exact Mass266.28
IUPAC Name1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium
SMILESC=CC[N+]1(CC(C)CCCCC(C)C)CCCCC1
InChIInChI=1S/C18H36N/c1-5-13-19(14-9-6-10-15-19)16-18(4)12-8-7-11-17(2)3/h5,17-18H,1,6-16H2,2-4H3/q+1
InChIKeyUIYNPNRSJAAUDO-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-1-prop-2-enylpiperidin-1-ium
CID 14615527
1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium
CID 69397271
1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide
CID 11234378
25-methylhexacos-1-ene
CID 141407501
26-methylheptacos-1-ene
CID 154926473
4,15,16,20,21,26-hexamethylheptacos-1-ene
CID 123638786
3,8-dimethylnon-1-ene
CID 54356105
(3R,7S)-3,7,11-trimethyldodec-1-ene
CID 25113592
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
3,7-dimethyloctyl 2-(1-methylpiperidin-1-ium-1-yl)acetate
CID 3122286
16-methylheptadecyl 2-(1-methylpiperidin-1-ium-1-yl)ethyl phosphate
CID 58922800

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium?
The IUPAC name of 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium (CID 11473461) is 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium.
What is the SMILES notation for 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium?
The canonical SMILES for 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium is C=CC[N+]1(CC(C)CCCCC(C)C)CCCCC1.
What is the InChIKey of 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium?
The InChIKey is UIYNPNRSJAAUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N/c1-5-13-19(14-9-6-10-15-19)16-18(4)12-8-7-11-17(2)3/h5,17-18H,1,6-16H2,2-4H3/q+1.
What are the key properties of 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium?
1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium has a molecular weight of 266.49 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium is sourced from PubChem (CID 11473461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).