4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate

C13H17NO6S2 — CID 59088227

IUPAC4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate
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)
InChIKeyIKEWZGPMMTVKLL-UHFFFAOYSA-N
MW347.41 g/mol
LogP-0.13
Rot. Bonds6

About 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate

4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate (PubChem CID 59088227) has the molecular formula C13H17NO6S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate.

Molecular Properties

Compound Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate
PubChem CID59088227
Molecular FormulaC13H17NO6S2
Molecular Weight347.41 g/mol
Exact Mass347.05
IUPAC Name4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate
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)
InChIKeyIKEWZGPMMTVKLL-UHFFFAOYSA-N
XLogP-0.13
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-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
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)-2-sulfobutane-1-sulfonate?
The IUPAC name of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate (CID 59088227) is 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate.
What is the SMILES notation for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate?
The canonical SMILES for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate 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)-2-sulfobutane-1-sulfonate?
The InChIKey is IKEWZGPMMTVKLL-UHFFFAOYSA-N. 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).
What are the key properties of 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate?
4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate has a molecular weight of 347.41 g/mol, XLogP of -0.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroisoquinolin-2-ium-2-yl)-2-sulfobutane-1-sulfonate is sourced from PubChem (CID 59088227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).