1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C18H38IN3O2S — CID 111829387

IUPAC1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC1(SCC)CCOCC1)NCC.I
InChIInChI=1S/C18H37N3O2S.HI/c1-4-7-12-22-13-8-11-20-17(19-5-2)21-16-18(24-6-3)9-14-23-15-10-18;/h4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyDUMJHDDAFXHJRM-UHFFFAOYSA-N
MW487.49 g/mol
LogP3.67
Rot. Bonds12

About 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111829387) has the molecular formula C18H38IN3O2S and a molecular weight of 487.49 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111829387
Molecular FormulaC18H38IN3O2S
Molecular Weight487.49 g/mol
Exact Mass487.17
IUPAC Name1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N/CC1(SCC)CCOCC1)NCC.I
InChIInChI=1S/C18H37N3O2S.HI/c1-4-7-12-22-13-8-11-20-17(19-5-2)21-16-18(24-6-3)9-14-23-15-10-18;/h4-16H2,1-3H3,(H2,19,20,21);1H
InChIKeyDUMJHDDAFXHJRM-UHFFFAOYSA-N
XLogP3.67
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 53.67
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-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111832191
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111827584
1-butyl-3-ethyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 111152333
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111832445
1-(3-butoxypropyl)-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513175
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111829100
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111830038
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111519143
1-(3-butoxypropyl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111226433
1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111827267

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111829387) is 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N/CC1(SCC)CCOCC1)NCC.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is DUMJHDDAFXHJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2S.HI/c1-4-7-12-22-13-8-11-20-17(19-5-2)21-16-18(24-6-3)9-14-23-15-10-18;/h4-16H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 487.49 g/mol, XLogP of 3.67, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111829387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).