2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide

C12H28IN3 — CID 110978186

IUPAC2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
SMILESCN=C(NCCC(C)C)NCCC(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-10(2)6-8-14-12(13-5)15-9-7-11(3)4;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H
InChIKeyFFGGYZDKEXQWIM-UHFFFAOYSA-N
MW341.28 g/mol
LogP2.86
Rot. Bonds6

About 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide

2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110978186) has the molecular formula C12H28IN3 and a molecular weight of 341.28 g/mol. Its IUPAC name is 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
PubChem CID110978186
Molecular FormulaC12H28IN3
Molecular Weight341.28 g/mol
Exact Mass341.13
IUPAC Name2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide
SMILESCN=C(NCCC(C)C)NCCC(C)C.I
InChIInChI=1S/C12H27N3.HI/c1-10(2)6-8-14-12(13-5)15-9-7-11(3)4;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H
InChIKeyFFGGYZDKEXQWIM-UHFFFAOYSA-N
XLogP2.86
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
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

1-(3,3-dimethylbutyl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979052
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
2-methyl-1-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977931
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978702
1-butyl-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111150099
methyl 3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanoate
CID 110978019
2-methyl-1-(3-methylbutyl)-3-(4-methylsulfanylbutyl)guanidine
CID 111626506
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978551
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978250
2-methyl-1-(3-methylbutyl)-3-(3-methylsulfonylpropyl)guanidine
CID 110978687
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109469009
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110979323

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide (CID 110978186) is 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide is CN=C(NCCC(C)C)NCCC(C)C.I.
What is the InChIKey of 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is FFGGYZDKEXQWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3.HI/c1-10(2)6-8-14-12(13-5)15-9-7-11(3)4;/h10-11H,6-9H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide?
2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 341.28 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-bis(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110978186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).