1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

C15H35IN4O2S — CID 111173843

IUPAC1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N/C)NC(C)CCCC(C)C.I
InChIInChI=1S/C15H34N4O2S.HI/c1-6-22(20,21)18-12-8-11-17-15(16-5)19-14(4)10-7-9-13(2)3;/h13-14,18H,6-12H2,1-5H3,(H2,16,17,19);1H
InChIKeyHKBMZPYBIJDCPG-UHFFFAOYSA-N
MW462.44 g/mol
LogP2.31
Rot. Bonds11

About 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide

1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (PubChem CID 111173843) has the molecular formula C15H35IN4O2S and a molecular weight of 462.44 g/mol. Its IUPAC name is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
PubChem CID111173843
Molecular FormulaC15H35IN4O2S
Molecular Weight462.44 g/mol
Exact Mass462.15
IUPAC Name1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
SMILESCCS(=O)(=O)NCCCN/C(=N/C)NC(C)CCCC(C)C.I
InChIInChI=1S/C15H34N4O2S.HI/c1-6-22(20,21)18-12-8-11-17-15(16-5)19-14(4)10-7-9-13(2)3;/h13-14,18H,6-12H2,1-5H3,(H2,16,17,19);1H
InChIKeyHKBMZPYBIJDCPG-UHFFFAOYSA-N
XLogP2.31
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 52.31
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-(2-ethylsulfonylethyl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173741
1-butan-2-yl-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 110944263
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
2-methyl-1-(6-methylheptan-2-yl)-3-(4-methylsulfanylbutyl)guanidine
CID 111792896
1-tert-butyl-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 110965748
methyl 3-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]propanoate
CID 111173531
1-(2-ethoxyethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111895092
N-(5-methylhexyl)ethanesulfonamide
CID 79002950
2-methyl-1-(6-methylheptan-2-yl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111172967
2-methyl-1-(4-methylpentyl)-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111943074
1-(1-methoxypropan-2-yl)-2-methyl-3-(4-methylpentyl)guanidine
CID 111236637

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide (CID 111173843) is 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is CCS(=O)(=O)NCCCN/C(=N/C)NC(C)CCCC(C)C.I.
What is the InChIKey of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
The InChIKey is HKBMZPYBIJDCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H34N4O2S.HI/c1-6-22(20,21)18-12-8-11-17-15(16-5)19-14(4)10-7-9-13(2)3;/h13-14,18H,6-12H2,1-5H3,(H2,16,17,19);1H.
What are the key properties of 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide?
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide has a molecular weight of 462.44 g/mol, XLogP of 2.31, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111173843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).