1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H34IN3O4S — CID 111643711

IUPAC1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H33N3O4S.HI/c1-21-20(22-11-5-13-27-17-18-9-14-26-15-10-18)23-12-6-16-28(24,25)19-7-3-2-4-8-19;/h2-4,7-8,18H,5-6,9-17H2,1H3,(H2,21,22,23);1H
InChIKeyWQTPRGALUQSHFR-UHFFFAOYSA-N
MW539.48 g/mol
LogP2.47
Rot. Bonds11

About 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643711) has the molecular formula C20H34IN3O4S and a molecular weight of 539.48 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111643711
Molecular FormulaC20H34IN3O4S
Molecular Weight539.48 g/mol
Exact Mass539.13
IUPAC Name1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOCC1)NCCCS(=O)(=O)c1ccccc1.I
InChIInChI=1S/C20H33N3O4S.HI/c1-21-20(22-11-5-13-27-17-18-9-14-26-15-10-18)23-12-6-16-28(24,25)19-7-3-2-4-8-19;/h2-4,7-8,18H,5-6,9-17H2,1H3,(H2,21,22,23);1H
InChIKeyWQTPRGALUQSHFR-UHFFFAOYSA-N
XLogP2.47
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407462
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(5-phenylpentyl)guanidine;hydroiodide
CID 111642363
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111644451
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-(2-phenoxyethyl)guanidine
CID 111644452
1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642765
1-[3-(benzenesulfonyl)propyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974115
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111643343
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641953
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111768078
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642860
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111641986
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111641989

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643711) is 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCCCS(=O)(=O)c1ccccc1.I.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is WQTPRGALUQSHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S.HI/c1-21-20(22-11-5-13-27-17-18-9-14-26-15-10-18)23-12-6-16-28(24,25)19-7-3-2-4-8-19;/h2-4,7-8,18H,5-6,9-17H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).