5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium

C7H13IN+ — CID 71141756

IUPAC5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium
SMILESC[N+]1(C)C=C(I)CCC1
InChIInChI=1S/C7H13IN/c1-9(2)5-3-4-7(8)6-9/h6H,3-5H2,1-2H3/q+1
InChIKeyYWKVDZGHQOYZGH-UHFFFAOYSA-N
MW238.09 g/mol
LogP2.13
Rot. Bonds

About 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium

5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium (PubChem CID 71141756) has the molecular formula C7H13IN+ and a molecular weight of 238.09 g/mol. Its IUPAC name is 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium
PubChem CID71141756
Molecular FormulaC7H13IN+
Molecular Weight238.09 g/mol
Exact Mass238.01
IUPAC Name5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium
SMILESC[N+]1(C)C=C(I)CCC1
InChIInChI=1S/C7H13IN/c1-9(2)5-3-4-7(8)6-9/h6H,3-5H2,1-2H3/q+1
InChIKeyYWKVDZGHQOYZGH-UHFFFAOYSA-N
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium?
The IUPAC name of 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium (CID 71141756) is 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium is C[N+]1(C)C=C(I)CCC1.
What is the InChIKey of 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium?
The InChIKey is YWKVDZGHQOYZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IN/c1-9(2)5-3-4-7(8)6-9/h6H,3-5H2,1-2H3/q+1.
What are the key properties of 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium?
5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium has a molecular weight of 238.09 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1,1-dimethyl-3,4-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 71141756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).