1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide

C15H35IN4O3S — CID 111240414

IUPAC1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C15H34N4O3S.HI/c1-5-7-13-22-14-9-11-18-15(16-3)17-10-8-12-19(6-2)23(4,20)21;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyPRJXMBQGNSVFKF-UHFFFAOYSA-N
MW478.44 g/mol
LogP1.65
Rot. Bonds13

About 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide

1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide (PubChem CID 111240414) has the molecular formula C15H35IN4O3S and a molecular weight of 478.44 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
PubChem CID111240414
Molecular FormulaC15H35IN4O3S
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCCN(CC)S(C)(=O)=O.I
InChIInChI=1S/C15H34N4O3S.HI/c1-5-7-13-22-14-9-11-18-15(16-3)17-10-8-12-19(6-2)23(4,20)21;/h5-14H2,1-4H3,(H2,16,17,18);1H
InChIKeyPRJXMBQGNSVFKF-UHFFFAOYSA-N
XLogP1.65
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 51.65
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-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405113
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942737
1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111869129
1-(3-butoxypropyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine
CID 111239183
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111128203
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399131
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403144
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide (CID 111240414) is 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCCN(CC)S(C)(=O)=O.I.
What is the InChIKey of 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
The InChIKey is PRJXMBQGNSVFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O3S.HI/c1-5-7-13-22-14-9-11-18-15(16-3)17-10-8-12-19(6-2)23(4,20)21;/h5-14H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide?
1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 1.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111240414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).