hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride

C13H26ClNO2 — CID 86010353

IUPAChexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
SMILESCCCCCCOC(=O)C1CCC[N+]1(C)C.[Cl-]
InChIInChI=1S/C13H26NO2.ClH/c1-4-5-6-7-11-16-13(15)12-9-8-10-14(12,2)3;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyNFBSRJBTTSUOTK-UHFFFAOYSA-M
MW263.81 g/mol
LogP-0.65
Rot. Bonds6

About hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride

hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride (PubChem CID 86010353) has the molecular formula C13H26ClNO2 and a molecular weight of 263.81 g/mol. Its IUPAC name is hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride.

Molecular Properties

Compound Namehexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
PubChem CID86010353
Molecular FormulaC13H26ClNO2
Molecular Weight263.81 g/mol
Exact Mass263.17
IUPAC Namehexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride
SMILESCCCCCCOC(=O)C1CCC[N+]1(C)C.[Cl-]
InChIInChI=1S/C13H26NO2.ClH/c1-4-5-6-7-11-16-13(15)12-9-8-10-14(12,2)3;/h12H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyNFBSRJBTTSUOTK-UHFFFAOYSA-M
XLogP-0.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride?
The IUPAC name of hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride (CID 86010353) is hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride.
What is the SMILES notation for hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride?
The canonical SMILES for hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride is CCCCCCOC(=O)C1CCC[N+]1(C)C.[Cl-].
What is the InChIKey of hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride?
The InChIKey is NFBSRJBTTSUOTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26NO2.ClH/c1-4-5-6-7-11-16-13(15)12-9-8-10-14(12,2)3;/h12H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride?
hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride has a molecular weight of 263.81 g/mol, XLogP of -0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 1,1-dimethylpyrrolidin-1-ium-2-carboxylate chloride is sourced from PubChem (CID 86010353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).