hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate

C10H13NO4S — CID 66604631

IUPAChydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate
SMILESC[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C10H12N.H2O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5(2,3)4/h2-5,8H,6-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeySUHSAFFQBFAYEP-UHFFFAOYSA-M
MW243.28 g/mol
LogP0.08
Rot. Bonds

About hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate

hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate (PubChem CID 66604631) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate.

Molecular Properties

Compound Namehydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate
PubChem CID66604631
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namehydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate
SMILESC[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])[O-].[H+]
InChIInChI=1S/C10H12N.H2O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5(2,3)4/h2-5,8H,6-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeySUHSAFFQBFAYEP-UHFFFAOYSA-M
XLogP0.08
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate?
The IUPAC name of hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate (CID 66604631) is hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate.
What is the SMILES notation for hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate?
The canonical SMILES for hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate is C[N+]1=Cc2ccccc2CC1.O=S(=O)([O-])[O-].[H+].
What is the InChIKey of hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate?
The InChIKey is SUHSAFFQBFAYEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N.H2O4S/c1-11-7-6-9-4-2-3-5-10(9)8-11;1-5(2,3)4/h2-5,8H,6-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate?
hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate has a molecular weight of 243.28 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;2-methyl-3,4-dihydroisoquinolin-2-ium;sulfate is sourced from PubChem (CID 66604631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).