methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium

C10H22N2O5S — CID 88711434

IUPACmethyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)C1CCCCC(=O)N1
InChIInChI=1S/C9H18N2O.CH4O4S/c1-11(2,3)8-6-4-5-7-9(12)10-8;1-5-6(2,3)4/h8H,4-7H2,1-3H3;1H3,(H,2,3,4)
InChIKeyYCMBHZMBDQKLGY-UHFFFAOYSA-N
MW282.36 g/mol
LogP-0.20
Rot. Bonds2

About methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium

methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium (PubChem CID 88711434) has the molecular formula C10H22N2O5S and a molecular weight of 282.36 g/mol. Its IUPAC name is methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium
PubChem CID88711434
Molecular FormulaC10H22N2O5S
Molecular Weight282.36 g/mol
Exact Mass282.12
IUPAC Namemethyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium
SMILESCOS(=O)(=O)[O-].C[N+](C)(C)C1CCCCC(=O)N1
InChIInChI=1S/C9H18N2O.CH4O4S/c1-11(2,3)8-6-4-5-7-9(12)10-8;1-5-6(2,3)4/h8H,4-7H2,1-3H3;1H3,(H,2,3,4)
InChIKeyYCMBHZMBDQKLGY-UHFFFAOYSA-N
XLogP-0.20
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium?
The IUPAC name of methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium (CID 88711434) is methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium?
The canonical SMILES for methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium is COS(=O)(=O)[O-].C[N+](C)(C)C1CCCCC(=O)N1.
What is the InChIKey of methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium?
The InChIKey is YCMBHZMBDQKLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.CH4O4S/c1-11(2,3)8-6-4-5-7-9(12)10-8;1-5-6(2,3)4/h8H,4-7H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium?
methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium has a molecular weight of 282.36 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl-(7-oxoazepan-2-yl)azanium is sourced from PubChem (CID 88711434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).