N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

C13H19ClN4 — CID 45262805

IUPACN'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.N/N=C(/N)N1Cc2cccc3c2C(CCC3)C1
InChIInChI=1S/C13H18N4.ClH/c14-13(16-15)17-7-10-5-1-3-9-4-2-6-11(8-17)12(9)10;/h1,3,5,11H,2,4,6-8,15H2,(H2,14,16);1H
InChIKeyIYAQLPDQJTYAIJ-UHFFFAOYSA-N
MW266.78 g/mol
LogP1.53
Rot. Bonds

About N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 45262805) has the molecular formula C13H19ClN4 and a molecular weight of 266.78 g/mol. Its IUPAC name is N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
PubChem CID45262805
Molecular FormulaC13H19ClN4
Molecular Weight266.78 g/mol
Exact Mass266.13
IUPAC NameN'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.N/N=C(/N)N1Cc2cccc3c2C(CCC3)C1
InChIInChI=1S/C13H18N4.ClH/c14-13(16-15)17-7-10-5-1-3-9-4-2-6-11(8-17)12(9)10;/h1,3,5,11H,2,4,6-8,15H2,(H2,14,16);1H
InChIKeyIYAQLPDQJTYAIJ-UHFFFAOYSA-N
XLogP1.53
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (CID 45262805) is N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is Cl.N/N=C(/N)N1Cc2cccc3c2C(CCC3)C1.
What is the InChIKey of N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is IYAQLPDQJTYAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4.ClH/c14-13(16-15)17-7-10-5-1-3-9-4-2-6-11(8-17)12(9)10;/h1,3,5,11H,2,4,6-8,15H2,(H2,14,16);1H.
What are the key properties of N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 266.78 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 45262805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).