1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride

C9H16ClN — CID 3016839

IUPAC1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride
SMILESC=C1CC(=C)C[N+](C)(C)C1.[Cl-]
InChIInChI=1S/C9H16N.ClH/c1-8-5-9(2)7-10(3,4)6-8;/h1-2,5-7H2,3-4H3;1H/q+1;/p-1
InChIKeyKRAHAGWQEMMUGK-UHFFFAOYSA-M
MW173.69 g/mol
LogP-1.42
Rot. Bonds

About 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride

1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride (PubChem CID 3016839) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride.

Molecular Properties

Compound Name1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride
PubChem CID3016839
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride
SMILESC=C1CC(=C)C[N+](C)(C)C1.[Cl-]
InChIInChI=1S/C9H16N.ClH/c1-8-5-9(2)7-10(3,4)6-8;/h1-2,5-7H2,3-4H3;1H/q+1;/p-1
InChIKeyKRAHAGWQEMMUGK-UHFFFAOYSA-M
XLogP-1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride?
The IUPAC name of 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride (CID 3016839) is 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride.
What is the SMILES notation for 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride?
The canonical SMILES for 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride is C=C1CC(=C)C[N+](C)(C)C1.[Cl-].
What is the InChIKey of 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride?
The InChIKey is KRAHAGWQEMMUGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N.ClH/c1-8-5-9(2)7-10(3,4)6-8;/h1-2,5-7H2,3-4H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride?
1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride has a molecular weight of 173.69 g/mol, XLogP of -1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,5-dimethylidenepiperidin-1-ium chloride is sourced from PubChem (CID 3016839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).