benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide

C15H20INO2 — CID 3062428

IUPACbenzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide
SMILESC[N+]1(C)CCC=C(C(=O)OCc2ccccc2)C1.[I-]
InChIInChI=1S/C15H20NO2.HI/c1-16(2)10-6-9-14(11-16)15(17)18-12-13-7-4-3-5-8-13;/h3-5,7-9H,6,10-12H2,1-2H3;1H/q+1;/p-1
InChIKeyIPBKGVFSSBJCPR-UHFFFAOYSA-M
MW373.23 g/mol
LogP-0.86
Rot. Bonds3

About benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide

benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide (PubChem CID 3062428) has the molecular formula C15H20INO2 and a molecular weight of 373.23 g/mol. Its IUPAC name is benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Namebenzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide
PubChem CID3062428
Molecular FormulaC15H20INO2
Molecular Weight373.23 g/mol
Exact Mass373.05
IUPAC Namebenzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide
SMILESC[N+]1(C)CCC=C(C(=O)OCc2ccccc2)C1.[I-]
InChIInChI=1S/C15H20NO2.HI/c1-16(2)10-6-9-14(11-16)15(17)18-12-13-7-4-3-5-8-13;/h3-5,7-9H,6,10-12H2,1-2H3;1H/q+1;/p-1
InChIKeyIPBKGVFSSBJCPR-UHFFFAOYSA-M
XLogP-0.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide?
The IUPAC name of benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide (CID 3062428) is benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide.
What is the SMILES notation for benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide?
The canonical SMILES for benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide is C[N+]1(C)CCC=C(C(=O)OCc2ccccc2)C1.[I-].
What is the InChIKey of benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide?
The InChIKey is IPBKGVFSSBJCPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20NO2.HI/c1-16(2)10-6-9-14(11-16)15(17)18-12-13-7-4-3-5-8-13;/h3-5,7-9H,6,10-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide?
benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide has a molecular weight of 373.23 g/mol, XLogP of -0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-5-carboxylate iodide is sourced from PubChem (CID 3062428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).