2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate

C8H24N4O7P2 — CID 118556690

IUPAC2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate
SMILESNCCN1CCN(CCN)CC1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C8H20N4.H4O7P2/c9-1-3-11-5-7-12(4-2-10)8-6-11;1-8(2,3)7-9(4,5)6/h1-10H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyAUEZNQVRHFTBJB-UHFFFAOYSA-N
MW350.25 g/mol
LogP-2.29
Rot. Bonds6

About 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate

2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate (PubChem CID 118556690) has the molecular formula C8H24N4O7P2 and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate
PubChem CID118556690
Molecular FormulaC8H24N4O7P2
Molecular Weight350.25 g/mol
Exact Mass350.11
IUPAC Name2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate
SMILESNCCN1CCN(CCN)CC1.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C8H20N4.H4O7P2/c9-1-3-11-5-7-12(4-2-10)8-6-11;1-8(2,3)7-9(4,5)6/h1-10H2;(H2,1,2,3)(H2,4,5,6)
InChIKeyAUEZNQVRHFTBJB-UHFFFAOYSA-N
XLogP-2.29
TPSA182.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 5-2.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate?
The IUPAC name of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate (CID 118556690) is 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate?
The canonical SMILES for 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate is NCCN1CCN(CCN)CC1.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate?
The InChIKey is AUEZNQVRHFTBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N4.H4O7P2/c9-1-3-11-5-7-12(4-2-10)8-6-11;1-8(2,3)7-9(4,5)6/h1-10H2;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate?
2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate has a molecular weight of 350.25 g/mol, XLogP of -2.29, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)piperazin-1-yl]ethanamine;phosphono dihydrogen phosphate is sourced from PubChem (CID 118556690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).