3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate

C7H19NO8P2 — CID 58601805

IUPAC3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate
SMILESCN(CCCOP(=O)(O)O)CCCOP(=O)(O)O
InChIInChI=1S/C7H19NO8P2/c1-8(4-2-6-15-17(9,10)11)5-3-7-16-18(12,13)14/h2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyYDSYWKHAJWUWCQ-UHFFFAOYSA-N
MW307.18 g/mol
LogP-0.08
Rot. Bonds10

About 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate

3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate (PubChem CID 58601805) has the molecular formula C7H19NO8P2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate
PubChem CID58601805
Molecular FormulaC7H19NO8P2
Molecular Weight307.18 g/mol
Exact Mass307.06
IUPAC Name3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate
SMILESCN(CCCOP(=O)(O)O)CCCOP(=O)(O)O
InChIInChI=1S/C7H19NO8P2/c1-8(4-2-6-15-17(9,10)11)5-3-7-16-18(12,13)14/h2-7H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKeyYDSYWKHAJWUWCQ-UHFFFAOYSA-N
XLogP-0.08
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
N,N-dimethylmethanamine;dodecyl dihydrogen phosphate
CID 175346485
azane;butyl dihydrogen phosphate
CID 173333807
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
azane;butyl dihydrogen phosphate;hydrochloride
CID 146307960
pentatriacontyl dihydrogen phosphate
CID 164897229
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872
3-[amino-(2-phosphonooxyacetyl)amino]propyl dihydrogen phosphate
CID 25133845
CID 170844828
CID 170844828

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate?
The IUPAC name of 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate (CID 58601805) is 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate?
The canonical SMILES for 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate is CN(CCCOP(=O)(O)O)CCCOP(=O)(O)O.
What is the InChIKey of 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate?
The InChIKey is YDSYWKHAJWUWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19NO8P2/c1-8(4-2-6-15-17(9,10)11)5-3-7-16-18(12,13)14/h2-7H2,1H3,(H2,9,10,11)(H2,12,13,14).
What are the key properties of 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate?
3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate has a molecular weight of 307.18 g/mol, XLogP of -0.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate is sourced from PubChem (CID 58601805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).