N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide

C22H42IN3OS — CID 173451095

IUPACN-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide
SMILESCCN(C)CC.CCN(CC)CN=S(=O)(c1ccccc1)C1CCCCC1.I
InChIInChI=1S/C17H28N2OS.C5H13N.HI/c1-3-19(4-2)15-18-21(20,16-11-7-5-8-12-16)17-13-9-6-10-14-17;1-4-6(3)5-2;/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3;4-5H2,1-3H3;1H
InChIKeyNCCKTUDAVUVSHD-UHFFFAOYSA-N
MW523.57 g/mol
LogP5.72
Rot. Bonds8

About N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide

N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide (PubChem CID 173451095) has the molecular formula C22H42IN3OS and a molecular weight of 523.57 g/mol. Its IUPAC name is N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide.

Molecular Properties

Compound NameN-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide
PubChem CID173451095
Molecular FormulaC22H42IN3OS
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC NameN-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide
SMILESCCN(C)CC.CCN(CC)CN=S(=O)(c1ccccc1)C1CCCCC1.I
InChIInChI=1S/C17H28N2OS.C5H13N.HI/c1-3-19(4-2)15-18-21(20,16-11-7-5-8-12-16)17-13-9-6-10-14-17;1-4-6(3)5-2;/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3;4-5H2,1-3H3;1H
InChIKeyNCCKTUDAVUVSHD-UHFFFAOYSA-N
XLogP5.72
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide?
The IUPAC name of N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide (CID 173451095) is N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide.
What is the SMILES notation for N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide?
The canonical SMILES for N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide is CCN(C)CC.CCN(CC)CN=S(=O)(c1ccccc1)C1CCCCC1.I.
What is the InChIKey of N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide?
The InChIKey is NCCKTUDAVUVSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS.C5H13N.HI/c1-3-19(4-2)15-18-21(20,16-11-7-5-8-12-16)17-13-9-6-10-14-17;1-4-6(3)5-2;/h5,7-8,11-12,17H,3-4,6,9-10,13-15H2,1-2H3;4-5H2,1-3H3;1H.
What are the key properties of N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide?
N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide has a molecular weight of 523.57 g/mol, XLogP of 5.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(cyclohexyl-oxo-phenyl-λ6-sulfanylidene)amino]methyl]-N-ethylethanamine;N-ethyl-N-methylethanamine;hydroiodide is sourced from PubChem (CID 173451095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).