(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium

C16H30N2+2 — CID 2315560

IUPAC(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium
SMILESCC[NH+](CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C16H29N2/c1-5-17(6-2)14-11-15(13-16(3,4)12-14)18-9-7-8-10-18/h11H,5-10,12-13H2,1-4H3/q+1/p+1
InChIKeyGYEAWEXUZSBOFM-UHFFFAOYSA-O
MW250.43 g/mol
LogP1.86
Rot. Bonds3

About (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium

(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium (PubChem CID 2315560) has the molecular formula C16H30N2+2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium.

Molecular Properties

Compound Name(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium
PubChem CID2315560
Molecular FormulaC16H30N2+2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC Name(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium
SMILESCC[NH+](CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1
InChIInChI=1S/C16H29N2/c1-5-17(6-2)14-11-15(13-16(3,4)12-14)18-9-7-8-10-18/h11H,5-10,12-13H2,1-4H3/q+1/p+1
InChIKeyGYEAWEXUZSBOFM-UHFFFAOYSA-O
XLogP1.86
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)-3,5-dimethyl-piperidin-1-ium;iodide
CID 3487983
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide
CID 15055242
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
CID 15945020
5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945262
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945344
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium iodide
CID 16196225
2-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-1,1-dimethylhydrazine iodide
CID 16195958
Cyclohex-1-ene, 1-ethylamino-3-ethylimino-5,5-dimethyl-
CID 130849495
Pyrrolidine, 4,4-dimethyl-2-(4,4,5-trimethyl-1-pyrrolin-2-yl)methylene-
CID 171384716
1-(5,5-Dimethyl-3-pyrrolidino-cyclohex-2-en-1-ylidene)piperidin-1-ium;iodide
CID 2307153
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine;iodide
CID 2308084
(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidene-cyclohexen-1-yl)-dipropyl-amine;iodide
CID 2315545

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium?
The IUPAC name of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium (CID 2315560) is (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium.
What is the SMILES notation for (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium?
The canonical SMILES for (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium is CC[NH+](CC)C1=CC(=[N+]2CCCC2)CC(C)(C)C1.
What is the InChIKey of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium?
The InChIKey is GYEAWEXUZSBOFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H29N2/c1-5-17(6-2)14-11-15(13-16(3,4)12-14)18-9-7-8-10-18/h11H,5-10,12-13H2,1-4H3/q+1/p+1.
What are the key properties of (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium?
(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium has a molecular weight of 250.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-diethylazanium is sourced from PubChem (CID 2315560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).