3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide

C32H52IN3Se — CID 173154937

IUPAC3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide
SMILESCCCCCN(CCCCC)c1ccc2c(c1)[Se]c1cc(N(CCCCC)CCCCC)ccc1N2.I
InChIInChI=1S/C32H51N3Se.HI/c1-5-9-13-21-34(22-14-10-6-2)27-17-19-29-31(25-27)36-32-26-28(18-20-30(32)33-29)35(23-15-11-7-3)24-16-12-8-4;/h17-20,25-26,33H,5-16,21-24H2,1-4H3;1H
InChIKeyYAJSVUPQHLRDEJ-UHFFFAOYSA-N
MW684.65 g/mol
LogP8.39
Rot. Bonds18

About 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide

3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide (PubChem CID 173154937) has the molecular formula C32H52IN3Se and a molecular weight of 684.65 g/mol. Its IUPAC name is 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide.

Molecular Properties

Compound Name3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide
PubChem CID173154937
Molecular FormulaC32H52IN3Se
Molecular Weight684.65 g/mol
Exact Mass685.24
IUPAC Name3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide
SMILESCCCCCN(CCCCC)c1ccc2c(c1)[Se]c1cc(N(CCCCC)CCCCC)ccc1N2.I
InChIInChI=1S/C32H51N3Se.HI/c1-5-9-13-21-34(22-14-10-6-2)27-17-19-29-31(25-27)36-32-26-28(18-20-30(32)33-29)35(23-15-11-7-3)24-16-12-8-4;/h17-20,25-26,33H,5-16,21-24H2,1-4H3;1H
InChIKeyYAJSVUPQHLRDEJ-UHFFFAOYSA-N
XLogP8.39
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
The IUPAC name of 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide (CID 173154937) is 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide.
What is the SMILES notation for 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
The canonical SMILES for 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide is CCCCCN(CCCCC)c1ccc2c(c1)[Se]c1cc(N(CCCCC)CCCCC)ccc1N2.I.
What is the InChIKey of 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
The InChIKey is YAJSVUPQHLRDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N3Se.HI/c1-5-9-13-21-34(22-14-10-6-2)27-17-19-29-31(25-27)36-32-26-28(18-20-30(32)33-29)35(23-15-11-7-3)24-16-12-8-4;/h17-20,25-26,33H,5-16,21-24H2,1-4H3;1H.
What are the key properties of 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide?
3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide has a molecular weight of 684.65 g/mol, XLogP of 8.39, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,7-N,7-N-tetrapentyl-10H-phenoselenazine-3,7-diamine;hydroiodide is sourced from PubChem (CID 173154937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).