1-butyl-1-cyclohexylpyrrolidin-1-ium iodide

C14H28IN — CID 22995118

IUPAC1-butyl-1-cyclohexylpyrrolidin-1-ium iodide
SMILESCCCC[N+]1(C2CCCCC2)CCCC1.[I-]
InChIInChI=1S/C14H28N.HI/c1-2-3-11-15(12-7-8-13-15)14-9-5-4-6-10-14;/h14H,2-13H2,1H3;1H/q+1;/p-1
InChIKeyJROWCIORCVLBLU-UHFFFAOYSA-M
MW337.29 g/mol
LogP0.73
Rot. Bonds4

About 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide

1-butyl-1-cyclohexylpyrrolidin-1-ium iodide (PubChem CID 22995118) has the molecular formula C14H28IN and a molecular weight of 337.29 g/mol. Its IUPAC name is 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-butyl-1-cyclohexylpyrrolidin-1-ium iodide
PubChem CID22995118
Molecular FormulaC14H28IN
Molecular Weight337.29 g/mol
Exact Mass337.13
IUPAC Name1-butyl-1-cyclohexylpyrrolidin-1-ium iodide
SMILESCCCC[N+]1(C2CCCCC2)CCCC1.[I-]
InChIInChI=1S/C14H28N.HI/c1-2-3-11-15(12-7-8-13-15)14-9-5-4-6-10-14;/h14H,2-13H2,1H3;1H/q+1;/p-1
InChIKeyJROWCIORCVLBLU-UHFFFAOYSA-M
XLogP0.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.73
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-butyl-1-cyclopentylpyrrolidin-1-ium hydroxide
CID 22995148
1-butyl-1-azoniabicyclo[3.1.0]hexane
CID 134838404
1-cyclohexyl-1-(2-methylpropyl)pyrrolidin-1-ium hydroxide
CID 70019231
1-ethyl-1-[4-(1-ethylpiperidin-1-ium-1-yl)cyclohexyl]piperidin-1-ium
CID 169210130
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-butyl-1,2-dimethylpiperidin-1-ium
CID 148751446
1,1-dibutyl-2-ethylpiperidin-1-ium
CID 22415969
1-butyl-4-cyclohexyl-1-hydroxypiperidin-1-ium;hydrochloride
CID 21119340
(4aR,8aR)-1,1,4,4-tetrabutyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1,4-diium dichloride
CID 131883004
1-cyclooct-4-en-1-yl-1-ethylpiperidin-1-ium
CID 174233536
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1-butyl-1-propylpiperidin-1-ium cyanide
CID 171569817

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide?
The IUPAC name of 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide (CID 22995118) is 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide.
What is the SMILES notation for 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide?
The canonical SMILES for 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide is CCCC[N+]1(C2CCCCC2)CCCC1.[I-].
What is the InChIKey of 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide?
The InChIKey is JROWCIORCVLBLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H28N.HI/c1-2-3-11-15(12-7-8-13-15)14-9-5-4-6-10-14;/h14H,2-13H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide?
1-butyl-1-cyclohexylpyrrolidin-1-ium iodide has a molecular weight of 337.29 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-cyclohexylpyrrolidin-1-ium iodide is sourced from PubChem (CID 22995118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).