1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C21H30IN3OS — CID 109382515

IUPAC1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSCc1cccc2ccccc12)N(C)CC1CCOC1.I
InChIInChI=1S/C21H29N3OS.HI/c1-22-21(24(2)14-17-10-12-25-15-17)23-11-13-26-16-19-8-5-7-18-6-3-4-9-20(18)19;/h3-9,17H,10-16H2,1-2H3,(H,22,23);1H
InChIKeyYWMWRIVPGLWSNG-UHFFFAOYSA-N
MW499.46 g/mol
LogP4.23
Rot. Bonds7

About 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382515) has the molecular formula C21H30IN3OS and a molecular weight of 499.46 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382515
Molecular FormulaC21H30IN3OS
Molecular Weight499.46 g/mol
Exact Mass499.12
IUPAC Name1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCSCc1cccc2ccccc12)N(C)CC1CCOC1.I
InChIInChI=1S/C21H29N3OS.HI/c1-22-21(24(2)14-17-10-12-25-15-17)23-11-13-26-16-19-8-5-7-18-6-3-4-9-20(18)19;/h3-9,17H,10-16H2,1-2H3,(H,22,23);1H
InChIKeyYWMWRIVPGLWSNG-UHFFFAOYSA-N
XLogP4.23
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,2-dimethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109385947
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
3-[3-(3-bromophenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384532
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382515) is 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCSCc1cccc2ccccc12)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YWMWRIVPGLWSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS.HI/c1-22-21(24(2)14-17-10-12-25-15-17)23-11-13-26-16-19-8-5-7-18-6-3-4-9-20(18)19;/h3-9,17H,10-16H2,1-2H3,(H,22,23);1H.
What are the key properties of 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 499.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(naphthalen-1-ylmethylsulfanyl)ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).