2-(diaminomethylideneazaniumyl)ethyl methyl phosphate

C4H12N3O4P — CID 25202957

IUPAC2-(diaminomethylideneazaniumyl)ethyl methyl phosphate
SMILESCOP(=O)([O-])OCC[NH+]=C(N)N
InChIInChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)
InChIKeyPTALSLHNZQRENZ-UHFFFAOYSA-N
MW197.13 g/mol
LogP-3.53
Rot. Bonds5

About 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate

2-(diaminomethylideneazaniumyl)ethyl methyl phosphate (PubChem CID 25202957) has the molecular formula C4H12N3O4P and a molecular weight of 197.13 g/mol. Its IUPAC name is 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate.

Molecular Properties

Compound Name2-(diaminomethylideneazaniumyl)ethyl methyl phosphate
PubChem CID25202957
Molecular FormulaC4H12N3O4P
Molecular Weight197.13 g/mol
Exact Mass197.06
IUPAC Name2-(diaminomethylideneazaniumyl)ethyl methyl phosphate
SMILESCOP(=O)([O-])OCC[NH+]=C(N)N
InChIInChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7)
InChIKeyPTALSLHNZQRENZ-UHFFFAOYSA-N
XLogP-3.53
TPSA124.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.13
LogP ≤ 5-3.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl methyl phosphate
CID 59620632
2-bromoethyl methyl phosphate
CID 20702667
aminomethyl methyl phosphate
CID 123377325
heptyl methyl phosphate
CID 22497569
sodium ethyl methyl phosphate
CID 134607083
methyl 2-(trimethylazaniumyl)ethyl phosphate;molecular iodine
CID 159899690
heptyl methyl phosphate;1-methoxybutane
CID 160703471
2-[dimethyl(propan-2-yl)azaniumyl]ethyl methyl phosphate
CID 153309185
phosphanium dimethyl phosphate
CID 118555188
barium(2+);bis(dimethyl phosphate)
CID 3835926
1-(diaminomethylideneamino)ethyl methyl phosphate
CID 21145072
sodium amino propyl phosphate
CID 174784234

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate?
The IUPAC name of 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate (CID 25202957) is 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate.
What is the SMILES notation for 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate?
The canonical SMILES for 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate is COP(=O)([O-])OCC[NH+]=C(N)N.
What is the InChIKey of 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate?
The InChIKey is PTALSLHNZQRENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N3O4P/c1-10-12(8,9)11-3-2-7-4(5)6/h2-3H2,1H3,(H,8,9)(H4,5,6,7).
What are the key properties of 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate?
2-(diaminomethylideneazaniumyl)ethyl methyl phosphate has a molecular weight of 197.13 g/mol, XLogP of -3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneazaniumyl)ethyl methyl phosphate is sourced from PubChem (CID 25202957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).