N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)

C14H38N3O3P — CID 178182657

IUPACN-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)
SMILESCCC[N+](C)(C)C.CCC[N+](C)(C)C.CN(C)P(=O)([O-])[O-]
InChIInChI=1S/2C6H16N.C2H8NO3P/c2*1-5-6-7(2,3)4;1-3(2)7(4,5)6/h2*5-6H2,1-4H3;1-2H3,(H2,4,5,6)/q2*+1;/p-2
InChIKeyWRXGIFRILUREFE-UHFFFAOYSA-L
MW327.45 g/mol
LogP0.58
Rot. Bonds5

About N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)

N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium) (PubChem CID 178182657) has the molecular formula C14H38N3O3P and a molecular weight of 327.45 g/mol. Its IUPAC name is N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium).

Molecular Properties

Compound NameN-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)
PubChem CID178182657
Molecular FormulaC14H38N3O3P
Molecular Weight327.45 g/mol
Exact Mass327.27
IUPAC NameN-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)
SMILESCCC[N+](C)(C)C.CCC[N+](C)(C)C.CN(C)P(=O)([O-])[O-]
InChIInChI=1S/2C6H16N.C2H8NO3P/c2*1-5-6-7(2,3)4;1-3(2)7(4,5)6/h2*5-6H2,1-4H3;1-2H3,(H2,4,5,6)/q2*+1;/p-2
InChIKeyWRXGIFRILUREFE-UHFFFAOYSA-L
XLogP0.58
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
CID 90333752
CID 90333752
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262
fluoroform;trimethyl(propyl)azanium
CID 87248213
dimethylamino(ethoxy)phosphinate;tetramethylazanium
CID 22756504
hydroxy-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 4242130
tetrakis(2-hydroxyethyl(trimethyl)azanium);chloride;phosphate
CID 57350182
butyl(trimethyl)azanium;phosphoric acid
CID 175165471
dihydrogen phosphate;2-hydroxyethyl-dimethyl-propylazanium
CID 23459330
prop-2-enoate;bis(trimethyl(propyl)azanium);chloride
CID 161434994
calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride
CID 173268854

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)?
The IUPAC name of N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium) (CID 178182657) is N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium).
What is the SMILES notation for N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)?
The canonical SMILES for N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium) is CCC[N+](C)(C)C.CCC[N+](C)(C)C.CN(C)P(=O)([O-])[O-].
What is the InChIKey of N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)?
The InChIKey is WRXGIFRILUREFE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H16N.C2H8NO3P/c2*1-5-6-7(2,3)4;1-3(2)7(4,5)6/h2*5-6H2,1-4H3;1-2H3,(H2,4,5,6)/q2*+1;/p-2.
What are the key properties of N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium)?
N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium) has a molecular weight of 327.45 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phosphonatomethanamine;bis(trimethyl(propyl)azanium) is sourced from PubChem (CID 178182657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).