2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide

C19H34IN3O2S — CID 111065197

IUPAC2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-16(2)9-7-10-17(3)22-19(20)21-13-8-14-25(23,24)15-18-11-5-4-6-12-18;/h4-6,11-12,16-17H,7-10,13-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyWDLRLHYGDWARMV-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.73
Rot. Bonds11

About 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide

2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111065197) has the molecular formula C19H34IN3O2S and a molecular weight of 495.47 g/mol. Its IUPAC name is 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111065197
Molecular FormulaC19H34IN3O2S
Molecular Weight495.47 g/mol
Exact Mass495.14
IUPAC Name2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCS(=O)(=O)Cc1ccccc1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-16(2)9-7-10-17(3)22-19(20)21-13-8-14-25(23,24)15-18-11-5-4-6-12-18;/h4-6,11-12,16-17H,7-10,13-15H2,1-3H3,(H3,20,21,22);1H
InChIKeyWDLRLHYGDWARMV-UHFFFAOYSA-N
XLogP3.73
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
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

2-(3-benzylsulfonylpropyl)-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195417
2-(3-benzylsulfonylpropyl)-1-butylguanidine
CID 111065172
2-(3-benzylsulfonylpropyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111065199
2-(3-benzylsulfonylpropyl)-1-(4-methylphenyl)guanidine
CID 111065202
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042694
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057
2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090945
2-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111083238
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971733
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
2-(2-tert-butylsulfonylethyl)-1-(6-methylheptan-2-yl)guanidine
CID 111812150
1-octan-2-yl-2-(2-phenylethyl)guanidine
CID 10870662

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111065197) is 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCCS(=O)(=O)Cc1ccccc1.I.
What is the InChIKey of 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is WDLRLHYGDWARMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S.HI/c1-16(2)9-7-10-17(3)22-19(20)21-13-8-14-25(23,24)15-18-11-5-4-6-12-18;/h4-6,11-12,16-17H,7-10,13-15H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide?
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 495.47 g/mol, XLogP of 3.73, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111065197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).