iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine

C26H35IN6 — CID 159564484

IUPACiodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine
SMILESCCI.c1ccc(CNC2CC(NCc3ccccn3)CC(NCc3ccccn3)C2)nc1
InChIInChI=1S/C24H30N6.C2H5I/c1-4-10-25-19(7-1)16-28-22-13-23(29-17-20-8-2-5-11-26-20)15-24(14-22)30-18-21-9-3-6-12-27-21;1-2-3/h1-12,22-24,28-30H,13-18H2;2H2,1H3
InChIKeyMHAJIBXQDGQWQY-UHFFFAOYSA-N
MW558.51 g/mol
LogP4.27
Rot. Bonds9

About iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine

iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine (PubChem CID 159564484) has the molecular formula C26H35IN6 and a molecular weight of 558.51 g/mol. Its IUPAC name is iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine.

Molecular Properties

Compound Nameiodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine
PubChem CID159564484
Molecular FormulaC26H35IN6
Molecular Weight558.51 g/mol
Exact Mass558.20
IUPAC Nameiodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine
SMILESCCI.c1ccc(CNC2CC(NCc3ccccn3)CC(NCc3ccccn3)C2)nc1
InChIInChI=1S/C24H30N6.C2H5I/c1-4-10-25-19(7-1)16-28-22-13-23(29-17-20-8-2-5-11-26-20)15-24(14-22)30-18-21-9-3-6-12-27-21;1-2-3/h1-12,22-24,28-30H,13-18H2;2H2,1H3
InChIKeyMHAJIBXQDGQWQY-UHFFFAOYSA-N
XLogP4.27
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine with MolForge

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Related Compounds

ethane;N-(pyridin-2-ylmethyl)cyclopropanamine
CID 144801835
3-phenyl-N-(pyridin-2-ylmethyl)cyclobutan-1-amine
CID 43632173
N-(pyridin-2-ylmethyl)cyclopent-3-en-1-amine
CID 115696455
N-(pyridin-2-ylmethyl)thiolan-3-amine
CID 43178951
3-methylsulfanyl-N-(pyridin-2-ylmethyl)cyclopentan-1-amine
CID 115656374
4-methyl-N-(pyridin-2-ylmethyl)cycloheptan-1-amine
CID 65080736
1-ethyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 65072640
1-ethylsulfonyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 28731283
oxalic acid;N-(pyridin-2-ylmethyl)cyclopentanamine
CID 17052919
1-butyl-N-(pyridin-2-ylmethyl)piperidin-4-amine
CID 43748322
1-methyl-N-(pyridin-2-ylmethyl)azepan-4-amine
CID 65071092
4-tert-butyl-N-(pyridin-2-ylmethyl)cycloheptan-1-amine
CID 65090954

Frequently Asked Questions

What is the IUPAC name of iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine?
The IUPAC name of iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine (CID 159564484) is iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine.
What is the SMILES notation for iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine?
The canonical SMILES for iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine is CCI.c1ccc(CNC2CC(NCc3ccccn3)CC(NCc3ccccn3)C2)nc1.
What is the InChIKey of iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine?
The InChIKey is MHAJIBXQDGQWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6.C2H5I/c1-4-10-25-19(7-1)16-28-22-13-23(29-17-20-8-2-5-11-26-20)15-24(14-22)30-18-21-9-3-6-12-27-21;1-2-3/h1-12,22-24,28-30H,13-18H2;2H2,1H3.
What are the key properties of iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine?
iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine has a molecular weight of 558.51 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iodoethane;1-N,3-N,5-N-tris(pyridin-2-ylmethyl)cyclohexane-1,3,5-triamine is sourced from PubChem (CID 159564484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).