1-(1-iodobutyl)pyridin-1-ium

C9H13IN+ — CID 70023007

IUPAC1-(1-iodobutyl)pyridin-1-ium
SMILESCCCC(I)[n+]1ccccc1
InChIInChI=1S/C9H13IN/c1-2-6-9(10)11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/q+1
InChIKeySGCXGNGDQVQKEI-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.71
Rot. Bonds3

About 1-(1-iodobutyl)pyridin-1-ium

1-(1-iodobutyl)pyridin-1-ium (PubChem CID 70023007) has the molecular formula C9H13IN+ and a molecular weight of 262.11 g/mol. Its IUPAC name is 1-(1-iodobutyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(1-iodobutyl)pyridin-1-ium
PubChem CID70023007
Molecular FormulaC9H13IN+
Molecular Weight262.11 g/mol
Exact Mass262.01
IUPAC Name1-(1-iodobutyl)pyridin-1-ium
SMILESCCCC(I)[n+]1ccccc1
InChIInChI=1S/C9H13IN/c1-2-6-9(10)11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/q+1
InChIKeySGCXGNGDQVQKEI-UHFFFAOYSA-N
XLogP2.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(1-iodobutyl)pyridin-1-ium?
The IUPAC name of 1-(1-iodobutyl)pyridin-1-ium (CID 70023007) is 1-(1-iodobutyl)pyridin-1-ium.
What is the SMILES notation for 1-(1-iodobutyl)pyridin-1-ium?
The canonical SMILES for 1-(1-iodobutyl)pyridin-1-ium is CCCC(I)[n+]1ccccc1.
What is the InChIKey of 1-(1-iodobutyl)pyridin-1-ium?
The InChIKey is SGCXGNGDQVQKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN/c1-2-6-9(10)11-7-4-3-5-8-11/h3-5,7-9H,2,6H2,1H3/q+1.
What are the key properties of 1-(1-iodobutyl)pyridin-1-ium?
1-(1-iodobutyl)pyridin-1-ium has a molecular weight of 262.11 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodobutyl)pyridin-1-ium is sourced from PubChem (CID 70023007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).