2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

C12H28IN3 — CID 111203341

IUPAC2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCC/N=C(/NC(C)CCC(C)C)N(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-7-13-12(15(5)6)14-11(4)9-8-10(2)3;/h10-11H,7-9H2,1-6H3,(H,13,14);1H
InChIKeyARBPXSWJXCAGRR-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.96
Rot. Bonds5

About 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide

2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (PubChem CID 111203341) has the molecular formula C12H28IN3 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
PubChem CID111203341
Molecular FormulaC12H28IN3
Molecular Weight341.28 g/mol
Exact Mass341.13
IUPAC Name2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
SMILESCC/N=C(/NC(C)CCC(C)C)N(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-7-13-12(15(5)6)14-11(4)9-8-10(2)3;/h10-11H,7-9H2,1-6H3,(H,13,14);1H
InChIKeyARBPXSWJXCAGRR-UHFFFAOYSA-N
XLogP2.96
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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

2-(6-Aminohexyl)-1-(3-methylbutyl)guanidine
CID 24879514
1-Methyl-1-(2-methylpropyl)-2,3-di(propan-2-yl)guanidine
CID 101405084
2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine
CID 95300576
1-Cyclohexyl-2-(3-methyl-2-propan-2-ylbutyl) guanidine
CID 102913365
1-[2-(Dimethylamino)-4-methylpentyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471970
2-[2-(Dimethylamino)-4-methylpentyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474562
1-(5,5-Dimethylhexan-2-yl)-3-(3-fluoropropyl)-2-methylguanidine
CID 109501055
1-(5,5-Dimethylhexan-2-yl)-3-ethyl-2-(3-fluoropropyl)guanidine
CID 109501643
2-Methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111204053
2-Methyl-1-(5-methylhexan-2-yl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111204054
2-Methyl-1-(6-methylheptan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778384
1-Ethyl-3-(5-methylhexan-2-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778446

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide (CID 111203341) is 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is CC/N=C(/NC(C)CCC(C)C)N(C)C.I.
What is the InChIKey of 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
The InChIKey is ARBPXSWJXCAGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3.HI/c1-7-13-12(15(5)6)14-11(4)9-8-10(2)3;/h10-11H,7-9H2,1-6H3,(H,13,14);1H.
What are the key properties of 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide?
2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide has a molecular weight of 341.28 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,1-dimethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111203341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).