1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide

C14H32IN3O2S — CID 111573568

IUPAC1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C14H31N3O2S.HI/c1-6-8-9-10-16-13(15-7-2)17-11-12-20(18,19)14(3,4)5;/h6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeySYJMYAPVTUIMGY-UHFFFAOYSA-N
MW433.40 g/mol
LogP2.56
Rot. Bonds8

About 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide (PubChem CID 111573568) has the molecular formula C14H32IN3O2S and a molecular weight of 433.40 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
PubChem CID111573568
Molecular FormulaC14H32IN3O2S
Molecular Weight433.40 g/mol
Exact Mass433.13
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
SMILESCCCCC/N=C(\NCC)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C14H31N3O2S.HI/c1-6-8-9-10-16-13(15-7-2)17-11-12-20(18,19)14(3,4)5;/h6-12H2,1-5H3,(H2,15,16,17);1H
InChIKeySYJMYAPVTUIMGY-UHFFFAOYSA-N
XLogP2.56
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 52.56
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-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
CID 111573470
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111573962
1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111573658
2-butyl-1-(2-tert-butylsulfonylethyl)guanidine;hydroiodide
CID 111573966
1-ethyl-2-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
tert-butyl N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111129883
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-pentylguanidine
CID 111760661
1-[2-(benzenesulfonyl)ethyl]-3-ethyl-2-hexylguanidine;hydroiodide
CID 111161326
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-hexylguanidine
CID 111761467
N-[2-[(N-ethyl-N'-pentylcarbamimidoyl)amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111130141

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide (CID 111573568) is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide is CCCCC/N=C(\NCC)NCCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide?
The InChIKey is SYJMYAPVTUIMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S.HI/c1-6-8-9-10-16-13(15-7-2)17-11-12-20(18,19)14(3,4)5;/h6-12H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide?
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide has a molecular weight of 433.40 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide is sourced from PubChem (CID 111573568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).