1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride

C9H22ClN5 — CID 87967309

IUPAC1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride
SMILESCCC(/N=C(\N)N=C(N)N)C(C)(C)C.Cl
InChIInChI=1S/C9H21N5.ClH/c1-5-6(9(2,3)4)13-8(12)14-7(10)11;/h6H,5H2,1-4H3,(H6,10,11,12,13,14);1H
InChIKeyUDMLXTBESHCHFD-UHFFFAOYSA-N
MW235.76 g/mol
LogP0.82
Rot. Bonds2

About 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride

1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride (PubChem CID 87967309) has the molecular formula C9H22ClN5 and a molecular weight of 235.76 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride
PubChem CID87967309
Molecular FormulaC9H22ClN5
Molecular Weight235.76 g/mol
Exact Mass235.16
IUPAC Name1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride
SMILESCCC(/N=C(\N)N=C(N)N)C(C)(C)C.Cl
InChIInChI=1S/C9H21N5.ClH/c1-5-6(9(2,3)4)13-8(12)14-7(10)11;/h6H,5H2,1-4H3,(H6,10,11,12,13,14);1H
InChIKeyUDMLXTBESHCHFD-UHFFFAOYSA-N
XLogP0.82
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride (CID 87967309) is 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride is CCC(/N=C(\N)N=C(N)N)C(C)(C)C.Cl.
What is the InChIKey of 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride?
The InChIKey is UDMLXTBESHCHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N5.ClH/c1-5-6(9(2,3)4)13-8(12)14-7(10)11;/h6H,5H2,1-4H3,(H6,10,11,12,13,14);1H.
What are the key properties of 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride?
1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride has a molecular weight of 235.76 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-(2,2-dimethylpentan-3-yl)guanidine;hydrochloride is sourced from PubChem (CID 87967309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).