1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide

C17H29IN2 — CID 15055242

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide
SMILESCC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIInChI=1S/C17H29N2.HI/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;1H/q+1;/p-1
InChIKeyMTZMUQPKTSSFOT-UHFFFAOYSA-M
MW388.34 g/mol
LogP0.43
Rot. Bonds1

About 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide

1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide (PubChem CID 15055242) has the molecular formula C17H29IN2 and a molecular weight of 388.34 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide
PubChem CID15055242
Molecular FormulaC17H29IN2
Molecular Weight388.34 g/mol
Exact Mass388.14
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide
SMILESCC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCC2)C1.[I-]
InChIInChI=1S/C17H29N2.HI/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;1H/q+1;/p-1
InChIKeyMTZMUQPKTSSFOT-UHFFFAOYSA-M
XLogP0.43
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.43
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-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide (CID 15055242) is 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide is CC1(C)CC(N2CCCC2)=CC(=[N+]2CCCCC2)C1.[I-].
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide?
The InChIKey is MTZMUQPKTSSFOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H29N2.HI/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;1H/q+1;/p-1.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide?
1-(5,5-dimethyl-3-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide has a molecular weight of 388.34 g/mol, XLogP of 0.43, 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-pyrrolidin-1-ylcyclohex-2-en-1-ylidene)piperidin-1-ium iodide is sourced from PubChem (CID 15055242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).