[4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite

C13H29I2N5S2 — CID 142842657

IUPAC[4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite
SMILESCCNCCN1CCN(C)CCN(SI)CCN(SI)CC1
InChIInChI=1S/C13H29I2N5S2/c1-3-16-4-5-18-8-6-17(2)7-10-19(21-14)12-13-20(22-15)11-9-18/h16H,3-13H2,1-2H3
InChIKeyYCXGZQLIXSSTPQ-UHFFFAOYSA-N
MW573.35 g/mol
LogP2.44
Rot. Bonds6

About [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite

[4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite (PubChem CID 142842657) has the molecular formula C13H29I2N5S2 and a molecular weight of 573.35 g/mol. Its IUPAC name is [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite
PubChem CID142842657
Molecular FormulaC13H29I2N5S2
Molecular Weight573.35 g/mol
Exact Mass573.00
IUPAC Name[4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite
SMILESCCNCCN1CCN(C)CCN(SI)CCN(SI)CC1
InChIInChI=1S/C13H29I2N5S2/c1-3-16-4-5-18-8-6-17(2)7-10-19(21-14)12-13-20(22-15)11-9-18/h16H,3-13H2,1-2H3
InChIKeyYCXGZQLIXSSTPQ-UHFFFAOYSA-N
XLogP2.44
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite 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 [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite?
The IUPAC name of [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite (CID 142842657) is [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite?
The canonical SMILES for [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite is CCNCCN1CCN(C)CCN(SI)CCN(SI)CC1.
What is the InChIKey of [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite?
The InChIKey is YCXGZQLIXSSTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29I2N5S2/c1-3-16-4-5-18-8-6-17(2)7-10-19(21-14)12-13-20(22-15)11-9-18/h16H,3-13H2,1-2H3.
What are the key properties of [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite?
[4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite has a molecular weight of 573.35 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(ethylamino)ethyl]-10-iodosulfanyl-7-methyl-1,4,7,10-tetrazacyclododec-1-yl] thiohypoiodite is sourced from PubChem (CID 142842657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).