dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium

C8H21NO3P+ — CID 153319099

IUPACdimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium
SMILESCC(C)C[N+](C)(C)CCP(=O)(O)O
InChIInChI=1S/C8H20NO3P/c1-8(2)7-9(3,4)5-6-13(10,11)12/h8H,5-7H2,1-4H3,(H-,10,11,12)/p+1
InChIKeyLFMQAJVDBNBVKD-UHFFFAOYSA-O
MW210.23 g/mol
LogP0.90
Rot. Bonds5

About dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium

dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium (PubChem CID 153319099) has the molecular formula C8H21NO3P+ and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium.

Molecular Properties

Compound Namedimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium
PubChem CID153319099
Molecular FormulaC8H21NO3P+
Molecular Weight210.23 g/mol
Exact Mass210.13
IUPAC Namedimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium
SMILESCC(C)C[N+](C)(C)CCP(=O)(O)O
InChIInChI=1S/C8H20NO3P/c1-8(2)7-9(3,4)5-6-13(10,11)12/h8H,5-7H2,1-4H3,(H-,10,11,12)/p+1
InChIKeyLFMQAJVDBNBVKD-UHFFFAOYSA-O
XLogP0.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium?
The IUPAC name of dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium (CID 153319099) is dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium.
What is the SMILES notation for dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium?
The canonical SMILES for dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium is CC(C)C[N+](C)(C)CCP(=O)(O)O.
What is the InChIKey of dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium?
The InChIKey is LFMQAJVDBNBVKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H20NO3P/c1-8(2)7-9(3,4)5-6-13(10,11)12/h8H,5-7H2,1-4H3,(H-,10,11,12)/p+1.
What are the key properties of dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium?
dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium has a molecular weight of 210.23 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methylpropyl)-(2-phosphonoethyl)azanium is sourced from PubChem (CID 153319099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).