[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate

C7H20N2O8P2 — CID 20776520

IUPAC[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESCN(C)CCCN(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C7H20N2O8P2/c1-8(2)4-3-5-9(6-16-18(10,11)12)7-17-19(13,14)15/h3-7H2,1-2H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyVQQDTJKPVNECOB-UHFFFAOYSA-N
MW322.19 g/mol
LogP-0.63
Rot. Bonds10

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

[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate (PubChem CID 20776520) has the molecular formula C7H20N2O8P2 and a molecular weight of 322.19 g/mol. Its IUPAC name is [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
PubChem CID20776520
Molecular FormulaC7H20N2O8P2
Molecular Weight322.19 g/mol
Exact Mass322.07
IUPAC Name[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
SMILESCN(C)CCCN(COP(=O)(O)O)COP(=O)(O)O
InChIInChI=1S/C7H20N2O8P2/c1-8(2)4-3-5-9(6-16-18(10,11)12)7-17-19(13,14)15/h3-7H2,1-2H3,(H2,10,11,12)(H2,13,14,15)
InChIKeyVQQDTJKPVNECOB-UHFFFAOYSA-N
XLogP-0.63
TPSA140.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[bis(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 14047946
[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
CID 20776526
3-[methyl(3-phosphonooxypropyl)amino]propyl dihydrogen phosphate
CID 58601805
1-[3-(dimethylamino)propyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 87581413
[carbamoyl(methyl)amino]methyl dihydrogen phosphate
CID 90348604
[(2-amino-2-oxoethyl)-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 20776540
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872
2-[butyl(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 58758794
N,N-dimethylheptadecan-1-amine;phosphoric acid;hydrobromide
CID 174790998
CID 170844828
CID 170844828
N'-[2-[bis[2-[bis[2-(dimethylamino)ethyl]amino]ethyl]amino]ethyl]-N'-[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N,N,N',N'-tetrakis[2-(dimethylamino)ethyl]propane-1,3-diamine
CID 160549747
N'-[3-(dimethylamino)propyl]-N,N,N'-trimethylpropane-1,3-diamine;ethane
CID 171793143

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The IUPAC name of [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate (CID 20776520) is [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate.
What is the SMILES notation for [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The canonical SMILES for [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate is CN(C)CCCN(COP(=O)(O)O)COP(=O)(O)O.
What is the InChIKey of [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
The InChIKey is VQQDTJKPVNECOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H20N2O8P2/c1-8(2)4-3-5-9(6-16-18(10,11)12)7-17-19(13,14)15/h3-7H2,1-2H3,(H2,10,11,12)(H2,13,14,15).
What are the key properties of [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate?
[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate has a molecular weight of 322.19 g/mol, XLogP of -0.63, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate is sourced from PubChem (CID 20776520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).