(4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane

C7H13IN+ — CID 163464108

IUPAC(4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane
SMILESICCC[N+]12CC[C@H]1C2
InChIInChI=1S/C7H13IN/c8-3-1-4-9-5-2-7(9)6-9/h7H,1-6H2/q+1/t7-,9?/m0/s1
InChIKeyFCHZJPXWUFKCDM-JAVCKPHESA-N
MW238.09 g/mol
LogP1.41
Rot. Bonds3

About (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane

(4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane (PubChem CID 163464108) has the molecular formula C7H13IN+ and a molecular weight of 238.09 g/mol. Its IUPAC name is (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane.

Molecular Properties

Compound Name(4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane
PubChem CID163464108
Molecular FormulaC7H13IN+
Molecular Weight238.09 g/mol
Exact Mass238.01
IUPAC Name(4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane
SMILESICCC[N+]12CC[C@H]1C2
InChIInChI=1S/C7H13IN/c8-3-1-4-9-5-2-7(9)6-9/h7H,1-6H2/q+1/t7-,9?/m0/s1
InChIKeyFCHZJPXWUFKCDM-JAVCKPHESA-N
XLogP1.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.41
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_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane?
The IUPAC name of (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane (CID 163464108) is (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane.
What is the SMILES notation for (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane?
The canonical SMILES for (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane is ICCC[N+]12CC[C@H]1C2.
What is the InChIKey of (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane?
The InChIKey is FCHZJPXWUFKCDM-JAVCKPHESA-N. The full InChI is InChI=1S/C7H13IN/c8-3-1-4-9-5-2-7(9)6-9/h7H,1-6H2/q+1/t7-,9?/m0/s1.
What are the key properties of (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane?
(4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane has a molecular weight of 238.09 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(3-iodopropyl)-1-azoniabicyclo[2.1.0]pentane is sourced from PubChem (CID 163464108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).