1-(diethylamino)propyl phosphono hydrogen phosphate

C7H19NO7P2 — CID 139908070

IUPAC1-(diethylamino)propyl phosphono hydrogen phosphate
SMILESCCC(OP(=O)(O)OP(=O)(O)O)N(CC)CC
InChIInChI=1S/C7H19NO7P2/c1-4-7(8(5-2)6-3)14-17(12,13)15-16(9,10)11/h7H,4-6H2,1-3H3,(H,12,13)(H2,9,10,11)
InChIKeyNMQFRGKXCQIMBJ-UHFFFAOYSA-N
MW291.18 g/mol
LogP1.29
Rot. Bonds8

About 1-(diethylamino)propyl phosphono hydrogen phosphate

1-(diethylamino)propyl phosphono hydrogen phosphate (PubChem CID 139908070) has the molecular formula C7H19NO7P2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 1-(diethylamino)propyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name1-(diethylamino)propyl phosphono hydrogen phosphate
PubChem CID139908070
Molecular FormulaC7H19NO7P2
Molecular Weight291.18 g/mol
Exact Mass291.06
IUPAC Name1-(diethylamino)propyl phosphono hydrogen phosphate
SMILESCCC(OP(=O)(O)OP(=O)(O)O)N(CC)CC
InChIInChI=1S/C7H19NO7P2/c1-4-7(8(5-2)6-3)14-17(12,13)15-16(9,10)11/h7H,4-6H2,1-3H3,(H,12,13)(H2,9,10,11)
InChIKeyNMQFRGKXCQIMBJ-UHFFFAOYSA-N
XLogP1.29
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)propyl phosphono hydrogen phosphate?
The IUPAC name of 1-(diethylamino)propyl phosphono hydrogen phosphate (CID 139908070) is 1-(diethylamino)propyl phosphono hydrogen phosphate.
What is the SMILES notation for 1-(diethylamino)propyl phosphono hydrogen phosphate?
The canonical SMILES for 1-(diethylamino)propyl phosphono hydrogen phosphate is CCC(OP(=O)(O)OP(=O)(O)O)N(CC)CC.
What is the InChIKey of 1-(diethylamino)propyl phosphono hydrogen phosphate?
The InChIKey is NMQFRGKXCQIMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19NO7P2/c1-4-7(8(5-2)6-3)14-17(12,13)15-16(9,10)11/h7H,4-6H2,1-3H3,(H,12,13)(H2,9,10,11).
What are the key properties of 1-(diethylamino)propyl phosphono hydrogen phosphate?
1-(diethylamino)propyl phosphono hydrogen phosphate has a molecular weight of 291.18 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)propyl phosphono hydrogen phosphate is sourced from PubChem (CID 139908070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).