2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C12H27IN4 — CID 111025944

IUPAC2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)(C)CN(C)C.I
InChIInChI=1S/C12H26N4.HI/c1-10(2)7-14-11(13)15-8-12(3,4)9-16(5)6;/h1,7-9H2,2-6H3,(H3,13,14,15);1H
InChIKeyAQHVLIYWOJJKBM-UHFFFAOYSA-N
MW354.28 g/mol
LogP1.67
Rot. Bonds6

About 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111025944) has the molecular formula C12H27IN4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111025944
Molecular FormulaC12H27IN4
Molecular Weight354.28 g/mol
Exact Mass354.13
IUPAC Name2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)(C)CN(C)C.I
InChIInChI=1S/C12H26N4.HI/c1-10(2)7-14-11(13)15-8-12(3,4)9-16(5)6;/h1,7-9H2,2-6H3,(H3,13,14,15);1H
InChIKeyAQHVLIYWOJJKBM-UHFFFAOYSA-N
XLogP1.67
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111025944) is 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC(C)(C)CN(C)C.I.
What is the InChIKey of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is AQHVLIYWOJJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4.HI/c1-10(2)7-14-11(13)15-8-12(3,4)9-16(5)6;/h1,7-9H2,2-6H3,(H3,13,14,15);1H.
What are the key properties of 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 354.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-2,2-dimethylpropyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111025944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).