[[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium

C14H29F2IN3O2+ — CID 142364785

IUPAC[[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium
SMILESC[I+]NCC(F)(F)COCCCCN1CCN(CCO)CC1
InChIInChI=1S/C14H29F2IN3O2/c1-17-18-12-14(15,16)13-22-11-3-2-4-19-5-7-20(8-6-19)9-10-21/h18,21H,2-13H2,1H3/q+1
InChIKeyMUTNCKAXCFKKTH-UHFFFAOYSA-N
MW436.31 g/mol
LogP-2.75
Rot. Bonds12

About [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium

[[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium (PubChem CID 142364785) has the molecular formula C14H29F2IN3O2+ and a molecular weight of 436.31 g/mol. Its IUPAC name is [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium.

Molecular Properties

Compound Name[[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium
PubChem CID142364785
Molecular FormulaC14H29F2IN3O2+
Molecular Weight436.31 g/mol
Exact Mass436.13
IUPAC Name[[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium
SMILESC[I+]NCC(F)(F)COCCCCN1CCN(CCO)CC1
InChIInChI=1S/C14H29F2IN3O2/c1-17-18-12-14(15,16)13-22-11-3-2-4-19-5-7-20(8-6-19)9-10-21/h18,21H,2-13H2,1H3/q+1
InChIKeyMUTNCKAXCFKKTH-UHFFFAOYSA-N
XLogP-2.75
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 5-2.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'N-halo', 'substructure': 'N/A'}

Analyze [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium?
The IUPAC name of [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium (CID 142364785) is [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium.
What is the SMILES notation for [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium?
The canonical SMILES for [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium is C[I+]NCC(F)(F)COCCCCN1CCN(CCO)CC1.
What is the InChIKey of [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium?
The InChIKey is MUTNCKAXCFKKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29F2IN3O2/c1-17-18-12-14(15,16)13-22-11-3-2-4-19-5-7-20(8-6-19)9-10-21/h18,21H,2-13H2,1H3/q+1.
What are the key properties of [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium?
[[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium has a molecular weight of 436.31 g/mol, XLogP of -2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,2-difluoro-3-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]propyl]amino]-methyliodanium is sourced from PubChem (CID 142364785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).