2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C19H31BrIN3O2S — CID 109386792

IUPAC2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCSCCOc1cccc(Br)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H30BrN3O2S.HI/c1-3-21-19(23(2)14-16-7-9-24-15-16)22-8-11-26-12-10-25-18-6-4-5-17(20)13-18;/h4-6,13,16H,3,7-12,14-15H2,1-2H3,(H,21,22);1H
InChIKeyULVARFVWTSBZPR-UHFFFAOYSA-N
MW572.35 g/mol
LogP4.11
Rot. Bonds10

About 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386792) has the molecular formula C19H31BrIN3O2S and a molecular weight of 572.35 g/mol. Its IUPAC name is 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386792
Molecular FormulaC19H31BrIN3O2S
Molecular Weight572.35 g/mol
Exact Mass571.04
IUPAC Name2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCSCCOc1cccc(Br)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H30BrN3O2S.HI/c1-3-21-19(23(2)14-16-7-9-24-15-16)22-8-11-26-12-10-25-18-6-4-5-17(20)13-18;/h4-6,13,16H,3,7-12,14-15H2,1-2H3,(H,21,22);1H
InChIKeyULVARFVWTSBZPR-UHFFFAOYSA-N
XLogP4.11
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.35
LogP ≤ 54.11
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386792) is 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCSCCOc1cccc(Br)c1)N(C)CC1CCOC1.I.
What is the InChIKey of 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is ULVARFVWTSBZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN3O2S.HI/c1-3-21-19(23(2)14-16-7-9-24-15-16)22-8-11-26-12-10-25-18-6-4-5-17(20)13-18;/h4-6,13,16H,3,7-12,14-15H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 572.35 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-bromophenoxy)ethylsulfanyl]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).