2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide

C16H36IN3O3S — CID 111573470

IUPAC2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
SMILESCCCCOCCC/N=C(\NCC)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C16H35N3O3S.HI/c1-6-8-12-22-13-9-10-18-15(17-7-2)19-11-14-23(20,21)16(3,4)5;/h6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyCVRFSEOWYWOYFF-UHFFFAOYSA-N
MW477.45 g/mol
LogP2.58
Rot. Bonds11

About 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide

2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111573470) has the molecular formula C16H36IN3O3S and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
PubChem CID111573470
Molecular FormulaC16H36IN3O3S
Molecular Weight477.45 g/mol
Exact Mass477.15
IUPAC Name2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide
SMILESCCCCOCCC/N=C(\NCC)NCCS(=O)(=O)C(C)(C)C.I
InChIInChI=1S/C16H35N3O3S.HI/c1-6-8-12-22-13-9-10-18-15(17-7-2)19-11-14-23(20,21)16(3,4)5;/h6-14H2,1-5H3,(H2,17,18,19);1H
InChIKeyCVRFSEOWYWOYFF-UHFFFAOYSA-N
XLogP2.58
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.58
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

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-pentylguanidine;hydroiodide
CID 111573568
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
2-(3-butoxypropyl)-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965863
2-(3-butoxypropyl)-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111239425
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
tert-butyl N-[3-[[(3-butoxypropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111240918
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111573962
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
1-(2-tert-butylsulfonylethyl)-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111573658
1-ethyl-2-(3-methoxypropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110976812
methyl 5-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]pentanoate
CID 111238713
1-(2-butoxyethyl)-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111392052

Frequently Asked Questions

What is the IUPAC name of 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide (CID 111573470) is 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide is CCCCOCCC/N=C(\NCC)NCCS(=O)(=O)C(C)(C)C.I.
What is the InChIKey of 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is CVRFSEOWYWOYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O3S.HI/c1-6-8-12-22-13-9-10-18-15(17-7-2)19-11-14-23(20,21)16(3,4)5;/h6-14H2,1-5H3,(H2,17,18,19);1H.
What are the key properties of 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide?
2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 477.45 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butoxypropyl)-1-(2-tert-butylsulfonylethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111573470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).