trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium

C8H22N2O6PS+ — CID 151113504

IUPACtrimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium
SMILESCNS(=O)(=O)CCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C8H21N2O6PS/c1-9-18(14,15)6-5-8(7-10(2,3)4)16-17(11,12)13/h8-9H,5-7H2,1-4H3,(H-,11,12,13)/p+1
InChIKeyMQQSQRNPGUXEDF-UHFFFAOYSA-O
MW305.31 g/mol
LogP-0.89
Rot. Bonds8

About trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium

trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium (PubChem CID 151113504) has the molecular formula C8H22N2O6PS+ and a molecular weight of 305.31 g/mol. Its IUPAC name is trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium
PubChem CID151113504
Molecular FormulaC8H22N2O6PS+
Molecular Weight305.31 g/mol
Exact Mass305.09
IUPAC Nametrimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium
SMILESCNS(=O)(=O)CCC(C[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C8H21N2O6PS/c1-9-18(14,15)6-5-8(7-10(2,3)4)16-17(11,12)13/h8-9H,5-7H2,1-4H3,(H-,11,12,13)/p+1
InChIKeyMQQSQRNPGUXEDF-UHFFFAOYSA-O
XLogP-0.89
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium?
The IUPAC name of trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium (CID 151113504) is trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium.
What is the SMILES notation for trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium?
The canonical SMILES for trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium is CNS(=O)(=O)CCC(C[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium?
The InChIKey is MQQSQRNPGUXEDF-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H21N2O6PS/c1-9-18(14,15)6-5-8(7-10(2,3)4)16-17(11,12)13/h8-9H,5-7H2,1-4H3,(H-,11,12,13)/p+1.
What are the key properties of trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium?
trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium has a molecular weight of 305.31 g/mol, XLogP of -0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(methylsulfamoyl)-2-phosphonooxybutyl]azanium is sourced from PubChem (CID 151113504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).