1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

C12H28IN3O2S — CID 110978688

IUPAC1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCC(C)C.I
InChIInChI=1S/C12H27N3O2S.HI/c1-5-13-12(15-9-7-11(2)3)14-8-6-10-18(4,16)17;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyBSMQOYQNICQZLG-UHFFFAOYSA-N
MW405.35 g/mol
LogP1.64
Rot. Bonds8

About 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide

1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (PubChem CID 110978688) has the molecular formula C12H28IN3O2S and a molecular weight of 405.35 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
PubChem CID110978688
Molecular FormulaC12H28IN3O2S
Molecular Weight405.35 g/mol
Exact Mass405.09
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCC(C)C.I
InChIInChI=1S/C12H27N3O2S.HI/c1-5-13-12(15-9-7-11(2)3)14-8-6-10-18(4,16)17;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H
InChIKeyBSMQOYQNICQZLG-UHFFFAOYSA-N
XLogP1.64
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylsulfonylpropyl)-3-nonylguanidine;hydroiodide
CID 111385972
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111002120
methyl 7-[[ethylamino-(3-methylbutylamino)methylidene]amino]heptanoate;hydroiodide
CID 110979152
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978644
1-ethyl-3-(2-methoxyethyl)-2-(3-methylsulfonylpropyl)guanidine
CID 110941656
1-(3-butoxypropyl)-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239802
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(7-methyloctyl)guanidine;hydroiodide
CID 111204921
1-ethyl-2-(2-methylpropyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111178595
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110979354
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide (CID 110978688) is 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCS(C)(=O)=O)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
The InChIKey is BSMQOYQNICQZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2S.HI/c1-5-13-12(15-9-7-11(2)3)14-8-6-10-18(4,16)17;/h11H,5-10H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide has a molecular weight of 405.35 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110978688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).