2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium

C9H22NO5S+ — CID 87410817

IUPAC2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium
SMILESCOS(=O)(=O)OC(C)C[N+](C)(C)CC(C)O
InChIInChI=1S/C9H22NO5S/c1-8(11)6-10(3,4)7-9(2)15-16(12,13)14-5/h8-9,11H,6-7H2,1-5H3/q+1
InChIKeyMBCRJYIZXDRQRW-UHFFFAOYSA-N
MW256.34 g/mol
LogP-0.26
Rot. Bonds7

About 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium

2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium (PubChem CID 87410817) has the molecular formula C9H22NO5S+ and a molecular weight of 256.34 g/mol. Its IUPAC name is 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium.

Molecular Properties

Compound Name2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium
PubChem CID87410817
Molecular FormulaC9H22NO5S+
Molecular Weight256.34 g/mol
Exact Mass256.12
IUPAC Name2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium
SMILESCOS(=O)(=O)OC(C)C[N+](C)(C)CC(C)O
InChIInChI=1S/C9H22NO5S/c1-8(11)6-10(3,4)7-9(2)15-16(12,13)14-5/h8-9,11H,6-7H2,1-5H3/q+1
InChIKeyMBCRJYIZXDRQRW-UHFFFAOYSA-N
XLogP-0.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium?
The IUPAC name of 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium (CID 87410817) is 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium.
What is the SMILES notation for 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium?
The canonical SMILES for 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium is COS(=O)(=O)OC(C)C[N+](C)(C)CC(C)O.
What is the InChIKey of 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium?
The InChIKey is MBCRJYIZXDRQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO5S/c1-8(11)6-10(3,4)7-9(2)15-16(12,13)14-5/h8-9,11H,6-7H2,1-5H3/q+1.
What are the key properties of 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium?
2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium has a molecular weight of 256.34 g/mol, XLogP of -0.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl-(2-methoxysulfonyloxypropyl)-dimethylazanium is sourced from PubChem (CID 87410817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).