3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate

C12H14NO6S2- — CID 18346527

IUPAC3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate
SMILESO=S(=O)([O-])CC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-]
InChIInChI=1S/C12H15NO6S2/c14-20(15,16)9-12(21(17,18)19)8-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,7,12H,5-6,8-9H2,(H-,14,15,16,17,18,19)/p-1
InChIKeyXYAHUCLCHBKEMP-UHFFFAOYSA-M
MW332.38 g/mol
LogP-0.87
Rot. Bonds5

About 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate

3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate (PubChem CID 18346527) has the molecular formula C12H14NO6S2- and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate.

Molecular Properties

Compound Name3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate
PubChem CID18346527
Molecular FormulaC12H14NO6S2-
Molecular Weight332.38 g/mol
Exact Mass332.03
IUPAC Name3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate
SMILESO=S(=O)([O-])CC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-]
InChIInChI=1S/C12H15NO6S2/c14-20(15,16)9-12(21(17,18)19)8-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,7,12H,5-6,8-9H2,(H-,14,15,16,17,18,19)/p-1
InChIKeyXYAHUCLCHBKEMP-UHFFFAOYSA-M
XLogP-0.87
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3,4-dihydroisoquinolin-2-ium;trifluoromethanesulfonate
CID 90728463
Bis(trifluoromethylsulfonyl)azanide;2-hexyl-3,4-dihydroisoquinolin-2-ium
CID 66559511
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonic acid
CID 18346528
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
CID 18346529
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonic acid
CID 18346530
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonate
CID 18714793
3-(3,4-Dihydroisoquinolin-2-ium-2-yl)propane-1-sulfonic acid
CID 18714794
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonate
CID 18714796
4-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-1-sulfonic acid
CID 18714797
1-(3,4-Dihydroisoquinolin-2-ium-2-yl)butane-2-sulfonate
CID 21044663
2-Methyl-3,4-dihydroisoquinolin-2-ium;methyl sulfate
CID 23221596
3-(4,5-dihydro-3H-2-benzazepin-2-ium-2-yl)propane-1-sulfonate
CID 23525119

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate?
The IUPAC name of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate (CID 18346527) is 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate.
What is the SMILES notation for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate?
The canonical SMILES for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate is O=S(=O)([O-])CC(C[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-].
What is the InChIKey of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate?
The InChIKey is XYAHUCLCHBKEMP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO6S2/c14-20(15,16)9-12(21(17,18)19)8-13-6-5-10-3-1-2-4-11(10)7-13/h1-4,7,12H,5-6,8-9H2,(H-,14,15,16,17,18,19)/p-1.
What are the key properties of 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate?
3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate has a molecular weight of 332.38 g/mol, XLogP of -0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroisoquinolin-2-ium-2-yl)propane-1,2-disulfonate is sourced from PubChem (CID 18346527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).