1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide

C17H36IN — CID 11234378

IUPAC1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide
SMILESCC[N+]1(CCC(C)CCCC(C)C)CCCCC1.[I-]
InChIInChI=1S/C17H36N.HI/c1-5-18(13-7-6-8-14-18)15-12-17(4)11-9-10-16(2)3;/h16-17H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyMRSJKDPMRLUDAX-UHFFFAOYSA-M
MW381.39 g/mol
LogP1.86
Rot. Bonds8

About 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide

1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide (PubChem CID 11234378) has the molecular formula C17H36IN and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide
PubChem CID11234378
Molecular FormulaC17H36IN
Molecular Weight381.39 g/mol
Exact Mass381.19
IUPAC Name1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide
SMILESCC[N+]1(CCC(C)CCCC(C)C)CCCCC1.[I-]
InChIInChI=1S/C17H36N.HI/c1-5-18(13-7-6-8-14-18)15-12-17(4)11-9-10-16(2)3;/h16-17H,5-15H2,1-4H3;1H/q+1;/p-1
InChIKeyMRSJKDPMRLUDAX-UHFFFAOYSA-M
XLogP1.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium
CID 69397271
1-(2,7-dimethyloctyl)-1-prop-2-enylpiperidin-1-ium
CID 11473461
2,6,10,14,18,22,26-heptamethyloctacosane
CID 6428605
2,5,9,13-tetramethyltetradecane
CID 58292409
2,6,10,14,19-pentamethyltetracosane
CID 6428632
2,6-dimethylundecane
CID 28453
2,6,10,15,19-pentamethylhenicosane
CID 6428617
1-ethyl-1-propylpyrrolidin-1-ium chloride
CID 66776312
2,6,10,14,19,23-hexamethylhexacosane
CID 6428620
1-(3,7-dimethyloctyl)-1-ethylcyclohexane
CID 123815514
2,6,10-trimethyldocosane
CID 175986851
2,6-dimethyltridecane
CID 524061

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide?
The IUPAC name of 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide (CID 11234378) is 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide.
What is the SMILES notation for 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide?
The canonical SMILES for 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide is CC[N+]1(CCC(C)CCCC(C)C)CCCCC1.[I-].
What is the InChIKey of 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide?
The InChIKey is MRSJKDPMRLUDAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36N.HI/c1-5-18(13-7-6-8-14-18)15-12-17(4)11-9-10-16(2)3;/h16-17H,5-15H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide?
1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide has a molecular weight of 381.39 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide is sourced from PubChem (CID 11234378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).