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

C17H30N2+2 — CID 2307152

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium
SMILESCC1(C)CC([NH+]2CCCCC2)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C17H29N2/c1-17(2)13-15(18-8-4-3-5-9-18)12-16(14-17)19-10-6-7-11-19/h12H,3-11,13-14H2,1-2H3/q+1/p+1
InChIKeyBQGWZUJISIWKHU-UHFFFAOYSA-O
MW262.44 g/mol
LogP2.01
Rot. Bonds1

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

1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium (PubChem CID 2307152) has the molecular formula C17H30N2+2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium
PubChem CID2307152
Molecular FormulaC17H30N2+2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium
SMILESCC1(C)CC([NH+]2CCCCC2)=CC(=[N+]2CCCC2)C1
InChIInChI=1S/C17H29N2/c1-17(2)13-15(18-8-4-3-5-9-18)12-16(14-17)19-10-6-7-11-19/h12H,3-11,13-14H2,1-2H3/q+1/p+1
InChIKeyBQGWZUJISIWKHU-UHFFFAOYSA-O
XLogP2.01
TPSA7.45 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 52.01
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
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)-3,5-dimethylpiperidin-1-ium iodide
CID 16196162
5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine
CID 2323280
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
(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidene-cyclohexen-1-yl)-dipropyl-amine;iodide
CID 2315545
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
CID 2315561
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
CID 2307075

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium (CID 2307152) is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium is CC1(C)CC([NH+]2CCCCC2)=CC(=[N+]2CCCC2)C1.
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium?
The InChIKey is BQGWZUJISIWKHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29N2/c1-17(2)13-15(18-8-4-3-5-9-18)12-16(14-17)19-10-6-7-11-19/h12H,3-11,13-14H2,1-2H3/q+1/p+1.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium?
1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium has a molecular weight of 262.44 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)piperidin-1-ium is sourced from PubChem (CID 2307152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).