2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride

C12H22ClN5 — CID 138039690

IUPAC2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H21N5.ClH/c13-10(14)16-11(15)17-12-4-7-1-8(5-12)3-9(2-7)6-12;/h7-9H,1-6H2,(H6,13,14,15,16,17);1H
InChIKeyPXIAWYYITZRTJM-UHFFFAOYSA-N
MW271.80 g/mol
LogP0.97
Rot. Bonds1

About 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride

2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 138039690) has the molecular formula C12H22ClN5 and a molecular weight of 271.80 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID138039690
Molecular FormulaC12H22ClN5
Molecular Weight271.80 g/mol
Exact Mass271.16
IUPAC Name2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H21N5.ClH/c13-10(14)16-11(15)17-12-4-7-1-8(5-12)3-9(2-7)6-12;/h7-9H,1-6H2,(H6,13,14,15,16,17);1H
InChIKeyPXIAWYYITZRTJM-UHFFFAOYSA-N
XLogP0.97
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 50.97
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 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride (CID 138039690) is 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is PXIAWYYITZRTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5.ClH/c13-10(14)16-11(15)17-12-4-7-1-8(5-12)3-9(2-7)6-12;/h7-9H,1-6H2,(H6,13,14,15,16,17);1H.
What are the key properties of 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride?
2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 271.80 g/mol, XLogP of 0.97, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 138039690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).