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

C17H32N3+3 — CID 2307074

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+](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/p+2
InChIKeyHQTMCTGDGMBQHX-UHFFFAOYSA-P
MW278.46 g/mol
LogP-0.65
Rot. Bonds1

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

1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium (PubChem CID 2307074) has the molecular formula C17H32N3+3 and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium
PubChem CID2307074
Molecular FormulaC17H32N3+3
Molecular Weight278.46 g/mol
Exact Mass278.26
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+](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/p+2
InChIKeyHQTMCTGDGMBQHX-UHFFFAOYSA-P
XLogP-0.65
TPSA11.89 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
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-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
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
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
CID 2307075
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine
CID 2320498
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine iodide
CID 16236436
5,5-dimethyl-3-piperidin-1-ium-1-ylidene-N-(3-piperidin-1-ylpropyl)cyclohexen-1-amine iodide
CID 16237734
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine iodide
CID 16238080
1-(5,5-Dimethyl-3-piperidin-1-ium-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium
CID 1550118

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium (CID 2307074) is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+](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-1,4-diium?
The InChIKey is HQTMCTGDGMBQHX-UHFFFAOYSA-P. 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/p+2.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium?
1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine-1,4-diium has a molecular weight of 278.46 g/mol, XLogP of -0.65, 1 rotatable bonds, 2 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)-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 2307074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).