methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium

C8H21N3O4S — CID 86613032

IUPACmethyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium
SMILESC/N=C(\N(C)C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C7H18N3.CH4O4S/c1-8-7(9(2)3)10(4,5)6;1-5-6(2,3)4/h1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b8-7+;
InChIKeyDFHPRAGOQKOAFI-USRGLUTNSA-M
MW255.34 g/mol
LogP-0.67
Rot. Bonds1

About methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium

methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium (PubChem CID 86613032) has the molecular formula C8H21N3O4S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium.

Molecular Properties

Compound Namemethyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium
PubChem CID86613032
Molecular FormulaC8H21N3O4S
Molecular Weight255.34 g/mol
Exact Mass255.13
IUPAC Namemethyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium
SMILESC/N=C(\N(C)C)[N+](C)(C)C.COS(=O)(=O)[O-]
InChIInChI=1S/C7H18N3.CH4O4S/c1-8-7(9(2)3)10(4,5)6;1-5-6(2,3)4/h1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b8-7+;
InChIKeyDFHPRAGOQKOAFI-USRGLUTNSA-M
XLogP-0.67
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-(N,N,N'-trimethylcarbamimidoyl)azanium?
The IUPAC name of methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium (CID 86613032) is methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium.
What is the SMILES notation for methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium?
The canonical SMILES for methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium is C/N=C(\N(C)C)[N+](C)(C)C.COS(=O)(=O)[O-].
What is the InChIKey of methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium?
The InChIKey is DFHPRAGOQKOAFI-USRGLUTNSA-M. The full InChI is InChI=1S/C7H18N3.CH4O4S/c1-8-7(9(2)3)10(4,5)6;1-5-6(2,3)4/h1-6H3;1H3,(H,2,3,4)/q+1;/p-1/b8-7+;.
What are the key properties of methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium?
methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium has a molecular weight of 255.34 g/mol, XLogP of -0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl sulfate;trimethyl-(N,N,N'-trimethylcarbamimidoyl)azanium is sourced from PubChem (CID 86613032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).