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

C18H31IN2 — CID 15055241

IUPAC1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide
SMILESCC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIInChI=1S/C18H31N2.HI/c1-18(2)14-16(19-9-5-3-6-10-19)13-17(15-18)20-11-7-4-8-12-20;/h13H,3-12,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyOBDUPIOTDXCZQA-UHFFFAOYSA-M
MW402.36 g/mol
LogP0.82
Rot. Bonds1

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

1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide (PubChem CID 15055241) has the molecular formula C18H31IN2 and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide
PubChem CID15055241
Molecular FormulaC18H31IN2
Molecular Weight402.36 g/mol
Exact Mass402.15
IUPAC Name1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide
SMILESCC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIInChI=1S/C18H31N2.HI/c1-18(2)14-16(19-9-5-3-6-10-19)13-17(15-18)20-11-7-4-8-12-20;/h13H,3-12,14-15H2,1-2H3;1H/q+1;/p-1
InChIKeyOBDUPIOTDXCZQA-UHFFFAOYSA-M
XLogP0.82
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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)piperidine iodide?
The IUPAC name of 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide (CID 15055241) is 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide.
What is the SMILES notation for 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide?
The canonical SMILES for 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide is CC1(C)CC(N2CCCCC2)=CC(=[N+]2CCCCC2)C1.[I-].
What is the InChIKey of 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide?
The InChIKey is OBDUPIOTDXCZQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31N2.HI/c1-18(2)14-16(19-9-5-3-6-10-19)13-17(15-18)20-11-7-4-8-12-20;/h13H,3-12,14-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide?
1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide has a molecular weight of 402.36 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)piperidine iodide is sourced from PubChem (CID 15055241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).