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

C13H16NO6S2- — CID 18346529

IUPAC4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
SMILESO=S(=O)([O-])CC(CC[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-]
InChIInChI=1S/C13H17NO6S2/c15-21(16,17)10-13(22(18,19)20)6-8-14-7-5-11-3-1-2-4-12(11)9-14/h1-4,9,13H,5-8,10H2,(H-,15,16,17,18,19,20)/p-1
InChIKeyIKEWZGPMMTVKLL-UHFFFAOYSA-M
MW346.41 g/mol
LogP-0.48
Rot. Bonds6

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

4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate (PubChem CID 18346529) has the molecular formula C13H16NO6S2- and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate.

Molecular Properties

Compound Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
PubChem CID18346529
Molecular FormulaC13H16NO6S2-
Molecular Weight346.41 g/mol
Exact Mass346.04
IUPAC Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate
SMILESO=S(=O)([O-])CC(CC[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-]
InChIInChI=1S/C13H17NO6S2/c15-21(16,17)10-13(22(18,19)20)6-8-14-7-5-11-3-1-2-4-12(11)9-14/h1-4,9,13H,5-8,10H2,(H-,15,16,17,18,19,20)/p-1
InChIKeyIKEWZGPMMTVKLL-UHFFFAOYSA-M
XLogP-0.48
TPSA117.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.48
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-disulfonate
CID 18346527
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-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 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate?
The IUPAC name of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate (CID 18346529) is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate.
What is the SMILES notation for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate?
The canonical SMILES for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate is O=S(=O)([O-])CC(CC[N+]1=Cc2ccccc2CC1)S(=O)(=O)[O-].
What is the InChIKey of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate?
The InChIKey is IKEWZGPMMTVKLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO6S2/c15-21(16,17)10-13(22(18,19)20)6-8-14-7-5-11-3-1-2-4-12(11)9-14/h1-4,9,13H,5-8,10H2,(H-,15,16,17,18,19,20)/p-1.
What are the key properties of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate?
4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate has a molecular weight of 346.41 g/mol, XLogP of -0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)butane-1,2-disulfonate is sourced from PubChem (CID 18346529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).