methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride

C8H20ClNO4S — CID 90271490

IUPACmethane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride
SMILESC.C[N+]1(CCOS(=O)(=O)O)CCCC1.[Cl-]
InChIInChI=1S/C7H15NO4S.CH4.ClH/c1-8(4-2-3-5-8)6-7-12-13(9,10)11;;/h2-7H2,1H3;1H4;1H
InChIKeyGRKOTABQZSODRI-UHFFFAOYSA-N
MW261.77 g/mol
LogP-2.31
Rot. Bonds4

About methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride

methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride (PubChem CID 90271490) has the molecular formula C8H20ClNO4S and a molecular weight of 261.77 g/mol. Its IUPAC name is methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride.

Molecular Properties

Compound Namemethane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride
PubChem CID90271490
Molecular FormulaC8H20ClNO4S
Molecular Weight261.77 g/mol
Exact Mass261.08
IUPAC Namemethane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride
SMILESC.C[N+]1(CCOS(=O)(=O)O)CCCC1.[Cl-]
InChIInChI=1S/C7H15NO4S.CH4.ClH/c1-8(4-2-3-5-8)6-7-12-13(9,10)11;;/h2-7H2,1H3;1H4;1H
InChIKeyGRKOTABQZSODRI-UHFFFAOYSA-N
XLogP-2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 5-2.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride?
The IUPAC name of methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride (CID 90271490) is methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride.
What is the SMILES notation for methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride?
The canonical SMILES for methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride is C.C[N+]1(CCOS(=O)(=O)O)CCCC1.[Cl-].
What is the InChIKey of methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride?
The InChIKey is GRKOTABQZSODRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4S.CH4.ClH/c1-8(4-2-3-5-8)6-7-12-13(9,10)11;;/h2-7H2,1H3;1H4;1H.
What are the key properties of methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride?
methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride has a molecular weight of 261.77 g/mol, XLogP of -2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen sulfate;chloride is sourced from PubChem (CID 90271490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).