3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid

C10H15N3O4S — CID 644021

IUPAC3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=C(\N)N1CCc2ccccc2C1
InChIInChI=1S/C10H13N3.H2O4S/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)
InChIKeySVYNLIRHKQCPNE-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.29
Rot. Bonds

About 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid

3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid (PubChem CID 644021) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid
PubChem CID644021
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid
SMILESO=S(=O)(O)O.[H]/N=C(\N)N1CCc2ccccc2C1
InChIInChI=1S/C10H13N3.H2O4S/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4)
InChIKeySVYNLIRHKQCPNE-UHFFFAOYSA-N
XLogP0.29
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid?
The IUPAC name of 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid (CID 644021) is 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid.
What is the SMILES notation for 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid?
The canonical SMILES for 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid is O=S(=O)(O)O.[H]/N=C(\N)N1CCc2ccccc2C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid?
The InChIKey is SVYNLIRHKQCPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3.H2O4S/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13;1-5(2,3)4/h1-4H,5-7H2,(H3,11,12);(H2,1,2,3,4).
What are the key properties of 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid?
3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid has a molecular weight of 273.31 g/mol, XLogP of 0.29, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinoline-2-carboximidamide;sulfuric acid is sourced from PubChem (CID 644021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).