1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide

C14H33IN4O2S — CID 111943528

IUPAC1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCCC(C)C.I
InChIInChI=1S/C14H32N4O2S.HI/c1-5-15-14(16-10-7-9-13(3)4)17-11-8-12-18-21(19,20)6-2;/h13,18H,5-12H2,1-4H3,(H2,15,16,17);1H
InChIKeyZFQKGNCQIBNCDZ-UHFFFAOYSA-N
MW448.42 g/mol
LogP1.93
Rot. Bonds11

About 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide

1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111943528) has the molecular formula C14H33IN4O2S and a molecular weight of 448.42 g/mol. Its IUPAC name is 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111943528
Molecular FormulaC14H33IN4O2S
Molecular Weight448.42 g/mol
Exact Mass448.14
IUPAC Name1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCNS(=O)(=O)CC)NCCCC(C)C.I
InChIInChI=1S/C14H32N4O2S.HI/c1-5-15-14(16-10-7-9-13(3)4)17-11-8-12-18-21(19,20)6-2;/h13,18H,5-12H2,1-4H3,(H2,15,16,17);1H
InChIKeyZFQKGNCQIBNCDZ-UHFFFAOYSA-N
XLogP1.93
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 51.93
H-Bond Donors ≤ 53
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-(ethylsulfonylamino)propyl]-3-propan-2-ylguanidine
CID 111127023
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400940
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(7-methyloctyl)guanidine;hydroiodide
CID 111204921
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(4-methylpentyl)guanidine
CID 111942899
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111665241
1-ethyl-3-(3-methylbutyl)-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110978688
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111947635
N-[2-[[N-ethyl-N'-[3-(ethylsulfonylamino)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928140
N-[3-[[ethylamino-(4-methylpentylamino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111943664
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110979354
1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111246759
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173843

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide (CID 111943528) is 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide is CCN/C(=N\CCCNS(=O)(=O)CC)NCCCC(C)C.I.
What is the InChIKey of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is ZFQKGNCQIBNCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4O2S.HI/c1-5-15-14(16-10-7-9-13(3)4)17-11-8-12-18-21(19,20)6-2;/h13,18H,5-12H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide?
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 448.42 g/mol, XLogP of 1.93, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111943528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).