2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H40IN5OS — CID 111761202

IUPAC2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\CC(=O)N(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C22H39N5OS.HI/c1-6-27(7-2)16-11-12-19(3)25-22(24-18-21(28)26(4)5)23-15-17-29-20-13-9-8-10-14-20;/h8-10,13-14,19H,6-7,11-12,15-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyHILCGWRNMUBDIZ-UHFFFAOYSA-N
MW549.57 g/mol
LogP3.53
Rot. Bonds13

About 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111761202) has the molecular formula C22H40IN5OS and a molecular weight of 549.57 g/mol. Its IUPAC name is 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111761202
Molecular FormulaC22H40IN5OS
Molecular Weight549.57 g/mol
Exact Mass549.20
IUPAC Name2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\CC(=O)N(C)C)NCCSc1ccccc1.I
InChIInChI=1S/C22H39N5OS.HI/c1-6-27(7-2)16-11-12-19(3)25-22(24-18-21(28)26(4)5)23-15-17-29-20-13-9-8-10-14-20;/h8-10,13-14,19H,6-7,11-12,15-18H2,1-5H3,(H2,23,24,25);1H
InChIKeyHILCGWRNMUBDIZ-UHFFFAOYSA-N
XLogP3.53
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.57
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-(propan-2-ylamino)methylidene]amino]acetamide
CID 111751683
N,N-dimethyl-2-[[(pentylamino)-(2-phenylsulfanylethylamino)methylidene]amino]acetamide
CID 111765955
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111860159
2-[[(tert-butylamino)-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493725
2-[[[5-(diethylamino)pentan-2-ylamino]-(prop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110999511
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047625
2-[[(butan-2-ylamino)-(2,2-diphenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545375
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
1-[5-(diethylamino)pentan-2-yl]-3-[2-(2-fluorophenyl)sulfanylethyl]-2-methylguanidine;hydroiodide
CID 111826794
N,N-dimethyl-2-[[(2-phenylsulfanylethylamino)-[(4-propan-2-yloxycyclohexyl)amino]methylidene]amino]acetamide;hydroiodide
CID 110048786
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111761202) is 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN(CC)CCCC(C)N/C(=N\CC(=O)N(C)C)NCCSc1ccccc1.I.
What is the InChIKey of 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is HILCGWRNMUBDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5OS.HI/c1-6-27(7-2)16-11-12-19(3)25-22(24-18-21(28)26(4)5)23-15-17-29-20-13-9-8-10-14-20;/h8-10,13-14,19H,6-7,11-12,15-18H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 549.57 g/mol, XLogP of 3.53, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(diethylamino)pentan-2-ylamino]-(2-phenylsulfanylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111761202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).