1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide

C20H36IN3O3S — CID 111717517

IUPAC1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1)C(C)C.I
InChIInChI=1S/C20H35N3O3S.HI/c1-5-26-19(17(2)3)12-14-23-20(21-4)22-13-9-15-27(24,25)16-18-10-7-6-8-11-18;/h6-8,10-11,17,19H,5,9,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyIZEDAQNCUGSNMT-UHFFFAOYSA-N
MW525.50 g/mol
LogP3.23
Rot. Bonds12

About 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide

1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide (PubChem CID 111717517) has the molecular formula C20H36IN3O3S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
PubChem CID111717517
Molecular FormulaC20H36IN3O3S
Molecular Weight525.50 g/mol
Exact Mass525.15
IUPAC Name1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1)C(C)C.I
InChIInChI=1S/C20H35N3O3S.HI/c1-5-26-19(17(2)3)12-14-23-20(21-4)22-13-9-15-27(24,25)16-18-10-7-6-8-11-18;/h6-8,10-11,17,19H,5,9,12-16H2,1-4H3,(H2,21,22,23);1H
InChIKeyIZEDAQNCUGSNMT-UHFFFAOYSA-N
XLogP3.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 53.23
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'}

Analyze 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718082
1-(3-benzylsulfonylpropyl)-2-methyl-3-pentylguanidine;hydroiodide
CID 111130489
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111181073
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(3-benzylsulfonylpropyl)-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975576
1-(3-benzylsulfonylpropyl)-3-(2-ethylbutyl)-2-methylguanidine
CID 111890633
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111717752
1-(3-ethoxy-4-methylpentyl)-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111716859
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-(3-benzylsulfonylpropyl)-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine
CID 111358744
1-(3-benzylsulfonylpropyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244981
1-(3-benzylsulfonylpropyl)-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659247

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide (CID 111717517) is 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide is CCOC(CCN/C(=N\C)NCCCS(=O)(=O)Cc1ccccc1)C(C)C.I.
What is the InChIKey of 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
The InChIKey is IZEDAQNCUGSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O3S.HI/c1-5-26-19(17(2)3)12-14-23-20(21-4)22-13-9-15-27(24,25)16-18-10-7-6-8-11-18;/h6-8,10-11,17,19H,5,9,12-16H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide?
1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 3.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzylsulfonylpropyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111717517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).