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

C13H18ClN3O — CID 45262814

IUPACN'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.N/C(=N\O)N1Cc2cccc3c2C(CCC3)C1
InChIInChI=1S/C13H17N3O.ClH/c14-13(15-17)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1,3,5,11,17H,2,4,6-8H2,(H2,14,15);1H
InChIKeyVAIZAHZNSFRSCR-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.05
Rot. Bonds

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

N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 45262814) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
PubChem CID45262814
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.N/C(=N\O)N1Cc2cccc3c2C(CCC3)C1
InChIInChI=1S/C13H17N3O.ClH/c14-13(15-17)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1,3,5,11,17H,2,4,6-8H2,(H2,14,15);1H
InChIKeyVAIZAHZNSFRSCR-UHFFFAOYSA-N
XLogP2.05
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.05
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (CID 45262814) is N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is Cl.N/C(=N\O)N1Cc2cccc3c2C(CCC3)C1.
What is the InChIKey of N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is VAIZAHZNSFRSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c14-13(15-17)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1,3,5,11,17H,2,4,6-8H2,(H2,14,15);1H.
What are the key properties of N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.05, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 45262814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).