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

C18H32N3+ — CID 2307866

IUPAC1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
SMILESCN1CCN(C2=CC(=[N+]3CCCCC3)CC(C)(C)C2)CC1
InChIInChI=1S/C18H32N3/c1-18(2)14-16(20-7-5-4-6-8-20)13-17(15-18)21-11-9-19(3)10-12-21/h13H,4-12,14-15H2,1-3H3/q+1
InChIKeyBADJJZQAGXLCIW-UHFFFAOYSA-N
MW290.47 g/mol
LogP2.58
Rot. Bonds1

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

1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine (PubChem CID 2307866) has the molecular formula C18H32N3+ and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
PubChem CID2307866
Molecular FormulaC18H32N3+
Molecular Weight290.47 g/mol
Exact Mass290.26
IUPAC Name1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine
SMILESCN1CCN(C2=CC(=[N+]3CCCCC3)CC(C)(C)C2)CC1
InChIInChI=1S/C18H32N3/c1-18(2)14-16(20-7-5-4-6-8-20)13-17(15-18)21-11-9-19(3)10-12-21/h13H,4-12,14-15H2,1-3H3/q+1
InChIKeyBADJJZQAGXLCIW-UHFFFAOYSA-N
XLogP2.58
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
The IUPAC name of 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine (CID 2307866) is 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
The canonical SMILES for 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine is CN1CCN(C2=CC(=[N+]3CCCCC3)CC(C)(C)C2)CC1.
What is the InChIKey of 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
The InChIKey is BADJJZQAGXLCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N3/c1-18(2)14-16(20-7-5-4-6-8-20)13-17(15-18)21-11-9-19(3)10-12-21/h13H,4-12,14-15H2,1-3H3/q+1.
What are the key properties of 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine?
1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine has a molecular weight of 290.47 g/mol, XLogP of 2.58, 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-piperidin-1-ium-1-ylidenecyclohexen-1-yl)-4-methylpiperazine is sourced from PubChem (CID 2307866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).