1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride

C7H18ClN5 — CID 176527791

IUPAC1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)NCCC(C)C
InChIInChI=1S/C7H17N5.ClH/c1-5(2)3-4-11-7(10)12-6(8)9;/h5H,3-4H2,1-2H3,(H6,8,9,10,11,12);1H
InChIKeyHBBWOEPFNOXMPH-UHFFFAOYSA-N
MW207.71 g/mol
LogP0.25
Rot. Bonds3

About 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride

1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride (PubChem CID 176527791) has the molecular formula C7H18ClN5 and a molecular weight of 207.71 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride
PubChem CID176527791
Molecular FormulaC7H18ClN5
Molecular Weight207.71 g/mol
Exact Mass207.13
IUPAC Name1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride
SMILESCl.[H]/N=C(/N=C(N)N)NCCC(C)C
InChIInChI=1S/C7H17N5.ClH/c1-5(2)3-4-11-7(10)12-6(8)9;/h5H,3-4H2,1-2H3,(H6,8,9,10,11,12);1H
InChIKeyHBBWOEPFNOXMPH-UHFFFAOYSA-N
XLogP0.25
TPSA100.28 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.71
LogP ≤ 50.25
H-Bond Donors ≤ 54
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)-3-(3-methylbutyl)guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride (CID 176527791) is 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride is Cl.[H]/N=C(/N=C(N)N)NCCC(C)C.
What is the InChIKey of 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride?
The InChIKey is HBBWOEPFNOXMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N5.ClH/c1-5(2)3-4-11-7(10)12-6(8)9;/h5H,3-4H2,1-2H3,(H6,8,9,10,11,12);1H.
What are the key properties of 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride?
1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride has a molecular weight of 207.71 g/mol, XLogP of 0.25, 3 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(3-methylbutyl)guanidine;hydrochloride is sourced from PubChem (CID 176527791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).