4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide

C24H33BrN2O3S — CID 129285429

IUPAC4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide
SMILESC[N+]1(CC[N+]2=Cc3ccccc3CC2)CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.[Br-]
InChIInChI=1S/C17H26N2.C7H8O3S.BrH/c1-19(12-5-2-6-13-19)14-11-18-10-9-16-7-3-4-8-17(16)15-18;1-6-2-4-7(5-3-6)11(8,9)10;/h3-4,7-8,15H,2,5-6,9-14H2,1H3;2-5H,1H3,(H,8,9,10);1H/q+2;;/p-2
InChIKeySYMXYQKRAHVCGW-UHFFFAOYSA-L
MW509.51 g/mol
LogP0.21
Rot. Bonds4

About 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide

4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide (PubChem CID 129285429) has the molecular formula C24H33BrN2O3S and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide
PubChem CID129285429
Molecular FormulaC24H33BrN2O3S
Molecular Weight509.51 g/mol
Exact Mass508.14
IUPAC Name4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide
SMILESC[N+]1(CC[N+]2=Cc3ccccc3CC2)CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.[Br-]
InChIInChI=1S/C17H26N2.C7H8O3S.BrH/c1-19(12-5-2-6-13-19)14-11-18-10-9-16-7-3-4-8-17(16)15-18;1-6-2-4-7(5-3-6)11(8,9)10;/h3-4,7-8,15H,2,5-6,9-14H2,1H3;2-5H,1H3,(H,8,9,10);1H/q+2;;/p-2
InChIKeySYMXYQKRAHVCGW-UHFFFAOYSA-L
XLogP0.21
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_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 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide?
The IUPAC name of 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide (CID 129285429) is 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide.
What is the SMILES notation for 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide?
The canonical SMILES for 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide is C[N+]1(CC[N+]2=Cc3ccccc3CC2)CCCCC1.Cc1ccc(S(=O)(=O)[O-])cc1.[Br-].
What is the InChIKey of 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide?
The InChIKey is SYMXYQKRAHVCGW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H26N2.C7H8O3S.BrH/c1-19(12-5-2-6-13-19)14-11-18-10-9-16-7-3-4-8-17(16)15-18;1-6-2-4-7(5-3-6)11(8,9)10;/h3-4,7-8,15H,2,5-6,9-14H2,1H3;2-5H,1H3,(H,8,9,10);1H/q+2;;/p-2.
What are the key properties of 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide?
4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide has a molecular weight of 509.51 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium;bromide is sourced from PubChem (CID 129285429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).