1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine

C17H30N3+ — CID 2307075

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
SMILESCN1CCN(C2=CC(=[N+]3CCCC3)CC(C)(C)C2)CC1
InChIInChI=1S/C17H30N3/c1-17(2)13-15(19-6-4-5-7-19)12-16(14-17)20-10-8-18(3)9-11-20/h12H,4-11,13-14H2,1-3H3/q+1
InChIKeyHQTMCTGDGMBQHX-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.18
Rot. Bonds1

About 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine

1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine (PubChem CID 2307075) has the molecular formula C17H30N3+ and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
PubChem CID2307075
Molecular FormulaC17H30N3+
Molecular Weight276.45 g/mol
Exact Mass276.24
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
SMILESCN1CCN(C2=CC(=[N+]3CCCC3)CC(C)(C)C2)CC1
InChIInChI=1S/C17H30N3/c1-17(2)13-15(19-6-4-5-7-19)12-16(14-17)20-10-8-18(3)9-11-20/h12H,4-11,13-14H2,1-3H3/q+1
InChIKeyHQTMCTGDGMBQHX-UHFFFAOYSA-N
XLogP2.18
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide
CID 15055241
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)-3,5-dimethylpiperidin-1-ium iodide
CID 16196162
1-(5,5-Dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)azepan-1-ium iodide
CID 16196225
1-(5,5-Dimethyl-3-piperidin-1-ium-1-ylidene-cyclohexen-1-yl)piperidine;iodide
CID 417935
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 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine (CID 2307075) is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine is CN1CCN(C2=CC(=[N+]3CCCC3)CC(C)(C)C2)CC1.
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
The InChIKey is HQTMCTGDGMBQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N3/c1-17(2)13-15(19-6-4-5-7-19)12-16(14-17)20-10-8-18(3)9-11-20/h12H,4-11,13-14H2,1-3H3/q+1.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine has a molecular weight of 276.45 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine is sourced from PubChem (CID 2307075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).