2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium

C11H18INO — CID 11404025

IUPAC2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESC=CCCCC1=[N+]([O-])C(CI)CCC1
InChIInChI=1S/C11H18INO/c1-2-3-4-6-10-7-5-8-11(9-12)13(10)14/h2,11H,1,3-9H2
InChIKeyHZMLZAPTCFIKSF-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.28
Rot. Bonds5

About 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium

2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 11404025) has the molecular formula C11H18INO and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID11404025
Molecular FormulaC11H18INO
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium
SMILESC=CCCCC1=[N+]([O-])C(CI)CCC1
InChIInChI=1S/C11H18INO/c1-2-3-4-6-10-7-5-8-11(9-12)13(10)14/h2,11H,1,3-9H2
InChIKeyHZMLZAPTCFIKSF-UHFFFAOYSA-N
XLogP3.28
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-Butenyl)-6-methyl-2,3,4,5-tetrahydropyridine 1-oxide
CID 14808042
N-cyclohexylhex-5-en-2-imine oxide
CID 44519936
2-Allyl-6-pentyl-2,3,4,5-tetrahydropyridine 1-oxide
CID 129798451
2-but-3-enyl-7-methyl-1-oxido-3,4,5,6-tetrahydro-2H-azepin-1-ium
CID 10997653
2-Ethenyl-6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium
CID 131163058

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium (CID 11404025) is 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium is C=CCCCC1=[N+]([O-])C(CI)CCC1.
What is the InChIKey of 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is HZMLZAPTCFIKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18INO/c1-2-3-4-6-10-7-5-8-11(9-12)13(10)14/h2,11H,1,3-9H2.
What are the key properties of 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium?
2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 307.18 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-1-oxido-6-pent-4-enyl-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 11404025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).